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75-13-8

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75-13-8 Usage

Chemical Properties

Isocyanic acid (HNCO) is a volatile, moderately acidic compound, and the simplest member of the isocyanate family. Isocyanic acid is a colourless, volatile, poisonous inorganic compound with the formula HNCO; the simplest stable chemical compound that contains carbon, hydrogen, nitrogen, and oxygen, the four most commonly-found elements in organic chemistry and biology. It is a hydracid and a one-carbon compound. It is a conjugate acid of a cyanate. It is a tautomer of a cyanic acid.

Physical properties

Isocyanic acid (ICA, Cas no. 75-13- 8) is a strong organic acid with a kPa of 3.5. ICA is a very reactive compound that can readily transform into other substances. It can lose a proton in an aqueous environment under certain conditions, particularly if a strong base is present, forming an isocyanate. ICA is a tautomer of the less stable, cyanic acid (CAS no. 420-05-3). These forms interchange by a tautomerisation reaction, involving the migration of a hydrogen atom or proton accompanied by a switch of a double bond. ICA is an unstable liquid above 0o C with a tendency to polymerise. The primary polymerisation product, which is also generated in the gas form, is cyanuric acid (CAS no. 108-80-5), a cyclic trimer. ICA is soluble in water, but disintegrates both via ionisation and by formation of ammonia and carbon dioxide.

Uses

The primary use of methyl isocyanate (MIC, CAS no. 624-83-9) is as a chemical intermediate in the production of carbamate pesticides. MIC is also used to produce polyurethane foam and plastics (ATSDR, 2002). Isocyanic acid (ICA, Cas no. 75-13- 8) does not have commercial uses because of its instability. The potential for occupational exposure to ICA largely arises when it is generated as a thermal degradation product of other industrial processes. Ethyl isocyanate is a liquid used commercially to make pharmaceuticals and pesticides (NJDHSS, 2000). Phenyl isocyanate (PIC, CAS no. 103-71-9) is a trace constituent in commercial diphenyl methane diisocyanate products.

Preparation

Isocyanic acid was prepared in pure form by reaction of KOCN or NaOCN with stearic or oxalic acid in good yield.

Definition

ChEBI: A colourless, volatile, poisonous inorganic compound with the formula HNCO; the simplest stable chemical compound that contains carbon, hydrogen, nitrogen, and oxygen, the four most commonly-found elements in organic chemistry and biology.

Hazard

Severe explosion risk. Strong irritant to eyes, skin and mucous membranes.

Check Digit Verification of cas no

The CAS Registry Mumber 75-13-8 includes 5 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 2 digits, 7 and 5 respectively; the second part has 2 digits, 1 and 3 respectively.
Calculate Digit Verification of CAS Registry Number 75-13:
(4*7)+(3*5)+(2*1)+(1*3)=48
48 % 10 = 8
So 75-13-8 is a valid CAS Registry Number.
InChI:InChI=1/CHNO/c2-1-3/h2H

75-13-8SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name isocyanic acid

1.2 Other means of identification

Product number -
Other names isozyansaeure

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:75-13-8 SDS

75-13-8Synthetic route

potassium cyanate
590-28-3

potassium cyanate

stearic acid
57-11-4

stearic acid

isocyanic acid
75-13-8

isocyanic acid

Conditions
ConditionsYield
anhyd. cyanate salt reacted with two equiv. amt. of dry org. acid, heated in vac. at 130°C; passed through tube filled with P4O10, collected in liq. N2 trap;70%
React. of KNCO with an excess of stearic acid at 90-110°C in a vac. glass line.; Removal of H2O (P2O5), trap to trap distn. at -80°C.;
heating at 373K;
sodium isocyanate
917-61-3

sodium isocyanate

stearic acid
57-11-4

stearic acid

isocyanic acid
75-13-8

isocyanic acid

Conditions
ConditionsYield
anhyd. cyanate salt reacted with two equiv. amt. of dry org. acid, heated in vac. at 130°C; passed through tube filled with P4O10, collected in liq. N2 trap;70%
In neat (no solvent) heating mixture of NaNCO and stearic acid under vacuum by the method of G.T. Fujimoto, M.E. Umstead and M.C. Lin, Chem.Phys. 65 (1982) 197; passing through P2O5 column and Ag2O column, trap-to-trap-destn. at -115 ° C in vacuo, 2 - 3 % CO2 by mass spectrometry;
potassium cyanate
590-28-3

potassium cyanate

oxalic acid
144-62-7

oxalic acid

isocyanic acid
75-13-8

isocyanic acid

Conditions
ConditionsYield
anhyd. cyanate salt reacted with two equiv. amt. of dry org. acid, heated in vac. at 130°C; collected in liq. N2 trap, distd. in vac.;65%
sodium isocyanate
917-61-3

sodium isocyanate

oxalic acid
144-62-7

oxalic acid

isocyanic acid
75-13-8

isocyanic acid

Conditions
ConditionsYield
anhyd. cyanate salt reacted with two equiv. amt. of dry org. acid, heated in vac. at 130°C; collected in liq. N2 trap, distd. in vac.;65%
2-amino-6-phenyl-4H-pyran-3,5-dicarbonitrile
134836-49-0

2-amino-6-phenyl-4H-pyran-3,5-dicarbonitrile

A

cinnamonitrile
4360-47-8

cinnamonitrile

B

isocyanic acid
75-13-8

isocyanic acid

C

acrylonitrile
107-13-1

acrylonitrile

D

2-hydroxy-3,5-dicyano-6-phenylpyridine

2-hydroxy-3,5-dicyano-6-phenylpyridine

Conditions
ConditionsYield
In methanol for 5h; Irradiation; other pyrans or thiopyrans;A 10%
B n/a
C 10%
D 60%
hydrogen sulfide
7783-06-4

hydrogen sulfide

dipotassium octakis(cyanato)trimercurate(II)

dipotassium octakis(cyanato)trimercurate(II)

isocyanic acid
75-13-8

isocyanic acid

Conditions
ConditionsYield
In diethyl ether50%
hydrogen sulfide
7783-06-4

hydrogen sulfide

silver cyanate
3315-16-0

silver cyanate

isocyanic acid
75-13-8

isocyanic acid

Conditions
ConditionsYield
excess of AgNCO, lower temp.; distillation;42%
2-amino-6-phenyl-4H-pyran-3,5-dicarbonitrile
134836-49-0

2-amino-6-phenyl-4H-pyran-3,5-dicarbonitrile

A

cinnamonitrile
4360-47-8

cinnamonitrile

B

isocyanic acid
75-13-8

isocyanic acid

C

2-hydroxy-3,5-dicyano-6-phenylpyridine

2-hydroxy-3,5-dicyano-6-phenylpyridine

Conditions
ConditionsYield
at 180 - 200℃; for 3h; other pyrans or thiopyrans;A 2%
B n/a
C 38.1%
carbon monoxide
201230-82-2

carbon monoxide

hydrogen
1333-74-0

hydrogen

nitrogen(II) oxide
10102-43-9

nitrogen(II) oxide

A

isocyanic acid
75-13-8

isocyanic acid

B

ammonia
7664-41-7

ammonia

C

water
7732-18-5

water

Conditions
ConditionsYield
With catalyst: Pt/SiO2 In gas byproducts: N2O, N2, CO2; gas mixt. of NO:CO:H2 = 2800:3400:1200 ppm at temp. 315°C; gas chromy.; detd. by IR calcn.;A 35%
B n/a
C n/a
With catalyst: Pd/SiO2 In gas byproducts: N2O, N2, CO2; gas mixt. of NO:CO:H2 = 2800:3400:1200 ppm at temp. 235-300°C; gas chromy.; detd. by IR calcn.;A 20%
B n/a
C n/a
With catalyst: Rh/SiO2 In gas byproducts: N2O, N2, CO2; gas mixt. of NO:CO:H2 = 2800:3400:1200 ppm at temp. 180-226°; gas chromy.; detd. by IR calcn.;A 14%
B n/a
C n/a
C11H14N6O2
60832-16-8

C11H14N6O2

A

isocyanic acid
75-13-8

isocyanic acid

B

(4-p-tolyl-[1,2,3]triazol-1-yl)-urea
60832-12-4

(4-p-tolyl-[1,2,3]triazol-1-yl)-urea

Conditions
ConditionsYield
With lead(IV) acetate In dichloromethane for 5h; Ambient temperature;A n/a
B 32%
hydrazinecarboxylic acid methyl ester
6294-89-9

hydrazinecarboxylic acid methyl ester

A

isocyanic acid
75-13-8

isocyanic acid

B

aminoisocyanate
67249-78-9

aminoisocyanate

Conditions
ConditionsYield
at 500℃;
hydrogen cyanide
74-90-8

hydrogen cyanide

A

isocyanic acid
75-13-8

isocyanic acid

B

cyanic acid
420-05-3

cyanic acid

Conditions
ConditionsYield
With O(1D2); dinitrogen monoxide for 9h; Kinetics; Mechanism; also other oxygen atom;
1-methyl-1-nitrosourea
684-93-5

1-methyl-1-nitrosourea

A

isocyanic acid
75-13-8

isocyanic acid

B

CH3N2O(1-)
40915-98-8

CH3N2O(1-)

Conditions
ConditionsYield
With phosphate buffer pH 7; hydroxide In methanol at 25℃; Rate constant; Mechanism;
isofulminic acid
506-85-4

isofulminic acid

isocyanic acid
75-13-8

isocyanic acid

Conditions
ConditionsYield
Irradiation;
In solid matrix Irradiation (UV/VIS); irradiation (254 nm) in solid argon matrix at 12 K; identified by IR spectroscopy;
S-phenyl thiocarbamate
61642-86-2

S-phenyl thiocarbamate

A

isocyanic acid
75-13-8

isocyanic acid

B

thiophenolate
13133-62-5

thiophenolate

Conditions
ConditionsYield
With hydroxide In water at 25℃; Rate constant; pH 5.5-7.0;
diphenylmaleylimide ozonide
75693-08-2

diphenylmaleylimide ozonide

A

isocyanic acid
75-13-8

isocyanic acid

B

aziridine-2,3-dione
598-60-7

aziridine-2,3-dione

Conditions
ConditionsYield
at -196.1℃; Irradiation;
S-(4-methylphenyl) thiocarbamate
95062-72-9

S-(4-methylphenyl) thiocarbamate

A

isocyanic acid
75-13-8

isocyanic acid

B

4-Methyl-benzenethiol anion
26330-85-8

4-Methyl-benzenethiol anion

Conditions
ConditionsYield
With hydroxide In water at 25℃; Rate constant; pH 6.5-8.0;
S-(4-chlorophenyl) thiocarbamate
95062-74-1

S-(4-chlorophenyl) thiocarbamate

A

4-Chloro-benzenethiol anion
35337-68-9

4-Chloro-benzenethiol anion

B

isocyanic acid
75-13-8

isocyanic acid

Conditions
ConditionsYield
With hydroxide In water at 25℃; Rate constant; pH 6.0-7.5;
S-(4-bromophenyl) thiocarbamate
95062-75-2

S-(4-bromophenyl) thiocarbamate

A

isocyanic acid
75-13-8

isocyanic acid

B

4-bromo-benzenethiol; deprotonated form
26972-20-3

4-bromo-benzenethiol; deprotonated form

Conditions
ConditionsYield
With hydroxide In water at 25℃; Rate constant; pH 5.5-6.5;
S-(4-methoxyphenyl) thiocarbamate
95062-73-0

S-(4-methoxyphenyl) thiocarbamate

A

isocyanic acid
75-13-8

isocyanic acid

B

4-methoxybenzenethiolate
26971-83-5

4-methoxybenzenethiolate

Conditions
ConditionsYield
With hydroxide In water at 25℃; Rate constant; pH 6.0-8.0;
S-(4-nitrophenyl) thiocarbamate
95062-77-4

S-(4-nitrophenyl) thiocarbamate

A

isocyanic acid
75-13-8

isocyanic acid

B

4-nitrophenylthiolate
45797-13-5

4-nitrophenylthiolate

Conditions
ConditionsYield
With hydroxide In water at 25℃; Rate constant; pH 4.0-5.5;
S-(3-nitrophenyl) thiocarbamate
95062-76-3

S-(3-nitrophenyl) thiocarbamate

A

isocyanic acid
75-13-8

isocyanic acid

B

m-Nitrothiophenolat

m-Nitrothiophenolat

Conditions
ConditionsYield
With hydroxide In water at 25℃; Rate constant; pH 5.5-7.0;
methoxycarbamic acid methyl ester
66508-91-6

methoxycarbamic acid methyl ester

A

methanol
67-56-1

methanol

B

formaldehyd
50-00-0

formaldehyd

C

isocyanic acid
75-13-8

isocyanic acid

D

methoxy isocyanate
117775-56-1

methoxy isocyanate

Conditions
ConditionsYield
at 300℃;
methoxycarbamic acid methyl ester
66508-91-6

methoxycarbamic acid methyl ester

A

formaldehyd
50-00-0

formaldehyd

B

isocyanic acid
75-13-8

isocyanic acid

C

methyleneamine
2053-29-4

methyleneamine

D

methoxy isocyanate
117775-56-1

methoxy isocyanate

Conditions
ConditionsYield
Product distribution; Mechanism; Heating; further temp., residence time, also with N-ethoxycarbonyl-O-methylhydroxylamine;
1-Nitropropen
3156-70-5

1-Nitropropen

A

fulminic acid
51060-05-0

fulminic acid

B

isocyanic acid
75-13-8

isocyanic acid

C

hydrogen cyanide
74-90-8

hydrogen cyanide

D

carbon monoxide
201230-82-2

carbon monoxide

E

nitrogen(II) oxide
10102-43-9

nitrogen(II) oxide

F

acetaldehyde
75-07-0

acetaldehyde

Conditions
ConditionsYield
at 20 - 700℃; under 0.5 - 0.8 Torr; for 3h; Product distribution; Mechanism; other nitropropene and 3-propenyl nitrite;
ketenyl radical
55349-28-5, 51095-15-9

ketenyl radical

A

isocyanic acid
75-13-8

isocyanic acid

B

hydrogen cyanide
74-90-8

hydrogen cyanide

C

carbon dioxide
124-38-9

carbon dioxide

D

carbon monoxide
201230-82-2

carbon monoxide

Conditions
ConditionsYield
With nitric oxide at 16.9 - 426.9℃; under 2 Torr; Kinetics; Thermodynamic data; Product distribution;
isocyanuric acid
108-80-5

isocyanuric acid

isocyanic acid
75-13-8

isocyanic acid

Conditions
ConditionsYield
at 376.9℃;
In neat (no solvent, solid phase) decompd. at 650°C; condensed in tube cooled by liquid N2;
urea
57-13-6

urea

A

isocyanic acid
75-13-8

isocyanic acid

B

BIURET
108-19-0

BIURET

Conditions
ConditionsYield
cobalt(II) sulfate; copper(II) sulfate at 99.9 - 479.9℃; Kinetics; other catalysts in the presence of oxamide(cyanuric acid);
3,4-diaminofurazan
17220-38-1

3,4-diaminofurazan

A

isocyanic acid
75-13-8

isocyanic acid

B

CYANAMID
420-04-2

CYANAMID

C

aminoisocyanate
67249-78-9

aminoisocyanate

Conditions
ConditionsYield
at 500℃;
3-phenylisoxazolo[5,4-d]pyrimidin-4(5H)-one
15832-30-1

3-phenylisoxazolo[5,4-d]pyrimidin-4(5H)-one

A

isocyanic acid
75-13-8

isocyanic acid

B

hydrogen cyanide
74-90-8

hydrogen cyanide

C

phenyliminopropadienone
145355-48-2

phenyliminopropadienone

Conditions
ConditionsYield
at 700℃; Mechanism; flash vacuum pyrolysis; also for Maldrum's acid derivatives;
isocyanic acid
75-13-8

isocyanic acid

C17H26O3

C17H26O3

C18H27NO4

C18H27NO4

Conditions
ConditionsYield
With 1-methyl-1H-imidazole In dichloromethane at 23℃; for 18h; Inert atmosphere;100%
isocyanic acid
75-13-8

isocyanic acid

cyclohexylamine
108-91-8

cyclohexylamine

N'-cyclohexylurea
698-90-8

N'-cyclohexylurea

Conditions
ConditionsYield
at 160℃;98%
isocyanic acid
75-13-8

isocyanic acid

4-(3-Pyridyl)thiazole-2-carbohydrazide
56601-50-4

4-(3-Pyridyl)thiazole-2-carbohydrazide

C10H9N5O2S
121608-47-7

C10H9N5O2S

Conditions
ConditionsYield
In hydrogenchloride at 100℃; for 3h;97%
isocyanic acid
75-13-8

isocyanic acid

3-trifluoromethylaniline
98-16-8

3-trifluoromethylaniline

1,3-bis(m-α,α,α-trifluorotolyl)urea
403-96-3

1,3-bis(m-α,α,α-trifluorotolyl)urea

Conditions
ConditionsYield
at 160℃;96%
isocyanic acid
75-13-8

isocyanic acid

hexanebis(peroxoic acid)
5824-51-1

hexanebis(peroxoic acid)

adipoyl bisperoxycarbamate
81548-43-8

adipoyl bisperoxycarbamate

Conditions
ConditionsYield
In 1,4-dioxane at 0℃;95%
isocyanic acid
75-13-8

isocyanic acid

1,10-diperoxydecanedioic acid
5796-85-0

1,10-diperoxydecanedioic acid

sebacoyl bisperoxycarbamate
81548-44-9

sebacoyl bisperoxycarbamate

Conditions
ConditionsYield
In 1,4-dioxane at 0℃;93%
isocyanic acid
75-13-8

isocyanic acid

C12H13Cl

C12H13Cl

C13H13NO

C13H13NO

Conditions
ConditionsYield
With zinc(II) chloride In toluene at -5℃; for 2h; Inert atmosphere;89%
isocyanic acid
75-13-8

isocyanic acid

bis(acetonitrile)decacarbonyltriosmium
61817-93-4, 146143-79-5, 871132-66-0

bis(acetonitrile)decacarbonyltriosmium

Os3H(CO)10(NCO)

Os3H(CO)10(NCO)

Conditions
ConditionsYield
In dichloromethane Os-comlex in CH2Cl2 treated with excess of HNCO at room temp.;87%
isocyanic acid
75-13-8

isocyanic acid

(E)-(1-((E)-3-hydrazono-10,13-dimethyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylidene)hydrazine

(E)-(1-((E)-3-hydrazono-10,13-dimethyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethylidene)hydrazine

(E)-2-(1-((8S,9S,10R,13S,14S,17S,E)-3-(2-carbamoylhydrazono)-10,13-dimethyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cylopenta[a]phenanthren-17-yl)ethylidene)hydrazinecarboxamide

(E)-2-(1-((8S,9S,10R,13S,14S,17S,E)-3-(2-carbamoylhydrazono)-10,13-dimethyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cylopenta[a]phenanthren-17-yl)ethylidene)hydrazinecarboxamide

Conditions
ConditionsYield
In acetonitrile85%
isocyanic acid
75-13-8

isocyanic acid

(hydroxy-phenyl-methyl)-phosphonic acid diisopropyl ester
20386-43-0

(hydroxy-phenyl-methyl)-phosphonic acid diisopropyl ester

(α-diisopropoxyphosphinyl)benzyl allophanate
123959-76-2

(α-diisopropoxyphosphinyl)benzyl allophanate

Conditions
ConditionsYield
In diethyl ether 1) 0 deg C, 2) RT;80%
isocyanic acid
75-13-8

isocyanic acid

1,1,3,3-tetramethyldisilazane
15933-59-2

1,1,3,3-tetramethyldisilazane

dimethylisocyanatosilane
100238-69-5

dimethylisocyanatosilane

Conditions
ConditionsYield
80%
2,6-diisopropenylnaphthalene

2,6-diisopropenylnaphthalene

isocyanic acid
75-13-8

isocyanic acid

carbamic chloride
463-72-9

carbamic chloride

1-(α-chloro-isopropyl)-naphthalene
62094-19-3

1-(α-chloro-isopropyl)-naphthalene

2,6-bis (1-isocyanato-1-methylethyl)-naphthalene

2,6-bis (1-isocyanato-1-methylethyl)-naphthalene

Conditions
ConditionsYield
In toluene78%
Perbenzoic acid
93-59-4

Perbenzoic acid

isocyanic acid
75-13-8

isocyanic acid

C8H7NO4
61370-53-4

C8H7NO4

Conditions
ConditionsYield
In benzene75%
isocyanic acid
75-13-8

isocyanic acid

diethyl [hydroxy(phenyl)methyl]phosphonate
1663-55-4

diethyl [hydroxy(phenyl)methyl]phosphonate

α-(diethoxyphosphinyl)benzyl allophanate
123959-75-1

α-(diethoxyphosphinyl)benzyl allophanate

Conditions
ConditionsYield
In diethyl ether 1) 0 deg C, 1h, 2) RT, 2h;73%
isocyanic acid
75-13-8

isocyanic acid

2,4-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-1,3-diphospha-2,4-diazacyclobutane
1338063-88-9

2,4-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-1,3-diphospha-2,4-diazacyclobutane

C49H51N3OP2

C49H51N3OP2

Conditions
ConditionsYield
In toluene at -196 - 25℃; Inert atmosphere;72%
tetrahydrofolic acid
135-16-0

tetrahydrofolic acid

isocyanic acid
75-13-8

isocyanic acid

(S)-2-{4-[(2-Amino-5-carbamoyl-4-oxo-3,4,5,6,7,8-hexahydro-pteridin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid
72973-87-6

(S)-2-{4-[(2-Amino-5-carbamoyl-4-oxo-3,4,5,6,7,8-hexahydro-pteridin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid

Conditions
ConditionsYield
With sodium acetate In water for 4h;69%
isocyanic acid
75-13-8

isocyanic acid

3-trifluoromethylaniline
98-16-8

3-trifluoromethylaniline

N-(3-trifluoromethylphenyl)urea
13114-87-9

N-(3-trifluoromethylphenyl)urea

Conditions
ConditionsYield
In tetrachloromethane68%
isocyanic acid
75-13-8

isocyanic acid

N-(pyrazin-2-yl)piperidine-4-formamide

N-(pyrazin-2-yl)piperidine-4-formamide

methyl (2S)-2-amino-3-phenylpropanoate hydrochloride
7524-50-7

methyl (2S)-2-amino-3-phenylpropanoate hydrochloride

methyl (4-(pyrazin-2-ylcarbamoyl)piperidine-1-carbonyl)-L-phenylalaninate

methyl (4-(pyrazin-2-ylcarbamoyl)piperidine-1-carbonyl)-L-phenylalaninate

Conditions
ConditionsYield
Stage #1: methyl (2S)-2-amino-3-phenylpropanoate hydrochloride With bis(trichloromethyl) carbonate; sodium hydrogencarbonate In dichloromethane at 0℃; for 0.25h;
Stage #2: isocyanic acid; N-(pyrazin-2-yl)piperidine-4-formamide In dichloromethane at 20℃; for 1h;
65%
dimethoxomanganese(IV) tetraphenylporphyrin
83095-80-1

dimethoxomanganese(IV) tetraphenylporphyrin

isocyanic acid
75-13-8

isocyanic acid

A

bis(isocyanato)(5,10,15,20-tetraphenylporphinato)manganese(IV)*0.438CH2Cl2
87337-88-0

bis(isocyanato)(5,10,15,20-tetraphenylporphinato)manganese(IV)*0.438CH2Cl2

B

isocyanato(5,10,15,20-tetraphenylporphinato)manganese(III)
86549-48-6

isocyanato(5,10,15,20-tetraphenylporphinato)manganese(III)

Conditions
ConditionsYield
With CH2Cl2 In dichloromethane under N2, soln. of Mn-complex in CH2Cl2 cooled to -50°C, treatedwith 10 equiv of HNCO, stirred for 5 min at -50°C, filtered, filtrate stirred for 4 min at -50°C; hexane added dropwise over 15 min, filtered, ppt. rinsed with hexane, dried in vac. at 25°C for 40 h; elem. anal.;A 64%
B n/a
isocyanic acid
75-13-8

isocyanic acid

(3,4-dihydropyran-2-yl)methyl acrylate

(3,4-dihydropyran-2-yl)methyl acrylate

(6-isocyanatooxan-2-yl)methyl acrylate

(6-isocyanatooxan-2-yl)methyl acrylate

Conditions
ConditionsYield
With toluene-4-sulfonic acid In toluene at 100℃; for 3.5h; Inert atmosphere;61%
isocyanic acid
75-13-8

isocyanic acid

peroxypalmitic acid
7311-29-7

peroxypalmitic acid

C17H33NO4
81548-48-3

C17H33NO4

Conditions
ConditionsYield
In benzene60%
isocyanic acid
75-13-8

isocyanic acid

(3,4-dihydropyran-2-yl)methyl methacrylate

(3,4-dihydropyran-2-yl)methyl methacrylate

(6-isocyanatooxan-2-yl)methyl 2-methylacrylate

(6-isocyanatooxan-2-yl)methyl 2-methylacrylate

Conditions
ConditionsYield
With toluene-4-sulfonic acid; hydroquinone In toluene at 100℃; for 7h; Inert atmosphere; Sealed tube;56.1%
isocyanic acid
75-13-8

isocyanic acid

decaneperoxoic acid
14156-10-6

decaneperoxoic acid

C11H21NO4
81548-46-1

C11H21NO4

Conditions
ConditionsYield
In benzene54%
isocyanic acid
75-13-8

isocyanic acid

peroxytetradecanoic acid
19816-73-0

peroxytetradecanoic acid

myristoyl peroxycarbamate
81548-40-5

myristoyl peroxycarbamate

Conditions
ConditionsYield
In benzene53%
isocyanic acid
75-13-8

isocyanic acid

peroxypentadecanoic acid
81548-38-1

peroxypentadecanoic acid

pentadecanoyl peroxycarbamate
81548-41-6

pentadecanoyl peroxycarbamate

Conditions
ConditionsYield
In benzene51%

75-13-8Relevant articles and documents

Photochemistry of HNCO in Solid Xe: Channels of UV Photolysis and Creation of H2NCO Radicals

Pettersson, Mika,Khriachtchev, Leonid,Jolkkonen, Santtu,R?s?nen, Markku

, p. 9154 - 9162 (1999)

Photolysis of HNCO at wavelengths between 266 and 193 nm is studied in solid Xe with FTIR and laser-induced fluorescence methods. The channels HNCO → H + NCO (a) and HNCO → NH + CO (b) are operative in a Xe matrix. Channel b produces both isolated fragments and NH?CO complexes as characterized by the CO absorption. The MP2/6-311++G(3df,3pd) calculations are presented for the NH-CO complexes and compared with the experimental data. Photolysis of NCO produces mainly NO + C. A part of the carbon atoms form C2 after which C2- is created in a photoinduced charge transfer reaction. For comparison, in solid Kr, photolysis of HNCO produces additionally HOCN but this channel is absent in a Xe matrix. Upon annealing of the partially photolyzed matrix at 50 K, hydrogen atoms are mobilized and a radical H2NCO is formed by a reaction of a hydrogen atom with a HNCO molecule. Four IR absorptions of H2NCO are observed and they agree well with the MP2/6-311++G(3df,3pd) calculations. The assignment is supported by experiments with DNCO. The threshold for the photodecomposition of H2NCO is between 365 and 405 nm.

Reactivity of HNCO with NH3 at low temperature monitored by FTIR spectroscopy: Formation of NH4+OCN-

Raunier, Sebastien,Chiavassa, Thierry,Marinelli,Allouche,Aycard

, p. 594 - 600 (2003)

The reactivity of isocyanic acid (HNCO) with solid ammonia (NH3) was first studied at 10 K, using FTIR spectroscopy. The ammonium isocyanate (NH4+OCN-) is formed from a reaction between HNCO and NH3. Vibrational band assignments for NH4+OCN- have been given. On the other hand, when HNCO is adsorbed on amorphous NH3 film, the reaction does not occur. Warming up of this sample at 90 K induces the NH4+OCN- formation. Quantum calculations showed that the solvation of NH3 directly bonded to HNCO by at least three NH3 molecules plays a major role in the NH4+OCN- formation process and confirmed the spontaneous character of this reaction.

Paul, D. K.,Worley, S. D.,Hoffman, N. W.,Ash, D. H.,Gautney, J.

, p. 509 - 518 (1989)

Barnes, Clive E.,Brown, John M.,Fackerell, Alan D.,Sears, Trevor J.

, p. 485 - 496 (1982)

Simultaneous derivatization and trapping of volatile products from aqueous photolysis of thiamethoxam insecticide.

Schwartz,Sparrow,Heard,Thede

, p. 4671 - 4675 (2000)

An aqueous photolysis study was conducted with radiolabeled thiamethoxam, 4H-1,3,5-oxadiazin-2-imine, 3-[(2-chloro-5-thiazolyl)methyl]tetrahydro-5-methyl-N-nitro, to establish the relevance of aqueous photolysis as a transformation process for (14)C-[thiazolyl]-thiamethoxam. (14)C-[thiazolyl]-thiamethoxam was applied to sterile sodium acetate pH 5 buffer solution at a dose rate of approximately 10 ppm. The resulting samples were incubated for up to 30 days at 25 degrees C under irradiated and nonirradiated conditions. The irradiated samples were exposed to a 12-hour-on and 12-hour-off light cycle. Volatile fractions accounted for up to an average of 56.76% of the total dose for the irradiated incubations and a mixture of carbonyl sulfide (COS) and isocyanic acid (CONH). Verification of these components was accomplished by trapping with cyclohexylamine and formation of the thiocarbamate and the isocyanic acid derivatives. A similar method of trapping thiocarbamate metabolites was reported (Chen and Casida, 1978) where filter paper saturated with isobutylamine in methanol was arranged to trap (14)COS and (14)CO(2) under a positive flow of O(2) at 25 degrees C. Mass spectroscopy of the derivatized components confirmed the presence of carbonyl sulfide as the cyclohexylamine thiocarbamate and of isocyanic acid as its cyclohexylamine derivative. Evidence from this study indicates that thiamethoxam degrades significantly under photolytic conditions.

The formation and hydrolysis of isocyanic acid during the reaction of NO, CO, and H2 mixtures on supported platinum, palladium, and rhodium

Cant,Chambers,Angove

, p. 11 - 22 (2001)

The extent to which isocyanic acid (HNCO) is formed during the reaction of NO/CO/H2 mixtures over silica-supported Pt, Rh, and Pd was studied with the subsequent hydrolysis of HNCO on oxide systems placed downstream. HNCO formation was a characteristic feature of the NO + CO + H2 reaction over silica-supported Pt, Rh, and Pd. Platinum produced the largest quantity in two stages, i.e., from H2 and then using NH3 being formed as a coproduct. With Pd, HNCO arose largely from NH3 alone because H2 was totally removed by reaction with NO at low temperature. Rhodium gave rise to the least HNCO. Formation was confined to a narrow temperature area due to the coincident consumption of H2 and NO, which precluded NH3 reaction with CO and NO. Hydrolysis of HNCO to NH3 and CO2 was appreciable on SiO2 alone and faster when a metal was present. Other oxide systems gave complete hydrolysis to the limit of the water present and total reaction with even small excesses of water. The possible presence of HNCO in vehicle exhaust was not an issue since the presence of a vast excess of steam and an active washcoat in three-way converters would ensure complete hydrolysis. However, the latter process might contribute to ammonia emissions at moderate temperatures under conditions where CO is still present.

Initial state resolved electronic spectroscopy of HNCO: Stimulated Raman preparation of initial states and laser induced fluorescence detection of photofragments

Brown, Steven S.,Berghout, H. Laine,Crim, F. Fleming

, p. 8985 - 8993 (1997)

Stimulated Raman excitation (SRE) efficiently prepares excited vibrational levels in the ground electronic state of isocyanic acid, HNCO. Photofragment yield spectroscopy measures the electronic absorption spectrum out of initially selected states by monitoring laser induced fluorescence (LIF) of either NCO (X 2II) or NH (a 1Δ) photofragments. Near threshold, the N-H bond fission is predissociative, and there is well-resolved rotational and vibrational structure in the NCO yield spectra that allows assignment of Ka, rotational quantum numbers to previously unidentified vibrational and rotational levels in the ν1 N-H stretch and ν3 N-C-O symmetric stretch fundamentals in the ground electronic state of HNCO. The widths of NCO yield resonances depend on the initial vibrational state, illustrating one way in which initial vibrational state selection influences dissociation dynamics. Initial excitation of unperturbed ν1 (N-H stretch) states leads to diffuse NCO yield spectra compared to excitation of mixed vibrational levels. The higher energy dissociation channel that produces NH (a 1Δ) has coarser structure near its threshold, consistent with a more rapid dissociation, but the resonance widths still depend on the initially selected vibrational state.

Hikida, T.,Maruyama, Y.,Saito, Y.,Mori, Y.

, p. 63 - 72 (1988)

Unland

, p. 459 (1973)

Zobel,Pinnell

, p. 20,22 (1972)

-

Spielman et al.

, p. 2520 (1950)

-

Krakow, B.,Lord, R. C.,Neely, G. O.

, p. 148 - 176 (1968)

Photofragment imaging of HNCO decomposition: Angular anisotropy and correlated distributions

Sanov,Droz-Georget,Zyrianov,Reisler

, p. 7013 - 7022 (1996)

Photodissociation of jet-cooled isocyanic acid has been examined by photofragment ion imaging of H(D) from H(D)NCO and CO from HNCO, and by laser induced fluorescence (LIF) of NH(a 1Δ) from HNCO. Only modest recoil anisotropy is observed in the H+NCO channel at 243.1 nm (β=-0.13±0.05), while the D+NCO channel at approximately the same wavelength reveals no anisotropy (β=0.00±0.05), confirming that the dissociation of H(D)NCO from the opening of the H(D) channel proceeds via vibrational predissociation on the S0(1A′) surface. In contrast, substantial anisotropy (β=-0.66±0.08) is observed in the NH(a 1Δ)+CO channel at 230.1 nm, but this value can correspond to dissociation on either S0 or S1. The photolysis region between 243 and 230 nm thus appears important in providing clues to the dissociation mechanism and the competition between different potential energy surfaces. At 217.6 nm, product state distributions exhibit clear dynamical biases. CO is produced in both v=0 and v=1, while NH(a 1Δ) distributions correlated with different rovibrational levels of CO, although different in shape, are always cold, consistent with the global NH distribution measured by LIF. The NH distributions indicate dissociation on S1(1A″), and can be described by Franck-Condon mapping of transition state wave functions in the HNC bending coordinate without additional torque, implying little anisotropy in the potential along that coordinate. On the other hand, a larger torque is manifest in the CO rotational distribution. Although at 217.6 nm the dissociation is likely to be dominated by decomposition on S1, competition with radiationless decay is still manifest. From analysis .of the CO photofragment velocity distribution at 230.1 nm, the NH(a 1Δ)+CO dissociation threshold is determined at 42 765 ±25 cm-1.

Competitive photodissociation channels in jet-cooled HNCO: Thermochemistry and near-threshold predissociation

Zyrianov,Droz-Georget,Sanov,Reisler

, p. 8111 - 8116 (1996)

The photoinitiated unimolecular decomposition of jet-cooled HNCO has been studied following S1(1A″)←S0(1A′) excitation near the thresholds of the spin-allowed dissociation channels: (1) H (2S)+NCO(X 2∏) and (2) NH(a 1Δ)+CO(X 1∑+), which are separated by 4470 cm-1. Photofragment yield spectra of NCO(X 2∏) and NH (a 1Δ) were obtained in selected regions in the 260-220 nm photolysis range. The NCO(X 2∏)yield rises abruptly at 38 380 cm-1 and the spectrum exhibits structures as narrow as 0.8 cm-1 near the threshold. The linewidths increase only slowly with photolysis energy. The jet-cooled absorption spectrum near the channel (1) threshold [D0(H+NCO)] was obtained using two-photon excitation via the S1 state, terminating in a fluorescent product. The absorption spectrum is similar to the NCO yield spectrum, and its intensity does not diminish noticeably above D0(H+NCO), indicating that dissociation near threshold is slow. The NCO product near threshold is cold, as is typical of a barrierless reaction. NH (a 1Δ) products appear first at 42 840 cm-1, but their yield is initially very small, as evidenced also by the insignificant decrease in the NCO yield in the threshold region of channel (2). The NH (a 1Δ) yield increases faster at higher photolysis energies and the linewidths increase as well. At the channel (2) threshold, the NH (a 1Δ) product is generated only in the lowest rotational level, J=2, and rotational excitation increases with photolysis energy. We propose that in the range 260-230 nm, HNCO (S1) undergoes radiationless decay terminating in S0/T1 followed by unimolecular reaction. Decompositions via channels (1) and (2) proceed without significant exit channel barriers. At wavelengths shorter than 230 nm, the participation of an additional, direct pathway cannot be ruled out. The jet-cooled photofragment yield spectra allow the determination, with good accuracy, of thermochemical values relevant to HNCO decomposition. The following heats of formation are recommended: ΔHf0(HNCO) = -27.8±0.4 kcal/mol, and ΔHf0(NCO)=30.3±0.4 kcal/mol. These results are in excellent agreement with recent determinations using different experimental techniques.

Ashby,Werner

, p. 184 (1965)

Aminohydroxymethylene (H2N-C¨-OH), the Simplest Aminooxycarbene

Bernhardt, Bastian,Ruth, Marcel,Reisenauer, Hans Peter,Schreiner, Peter R.

, p. 7023 - 7028 (2021/09/02)

We generated and isolated hitherto unreported aminohydroxymethylene (1, aminohydroxycarbene) in solid Ar via pyrolysis of oxalic acid monoamide (2). Astrochemically relevant carbene 1 is persistent under cryogenic conditions and only decomposes to HNCO +

Nitrosation of Cyanamide: Preparation and Properties of the Elusive E- and Z-N'-Cyanodiazohydroxides

Guethner, Thomas,Huber, Evi,Sans, Juergen,Thalhammer, Franz

supporting information, (2020/04/29)

Nitrosation of cyanamide leads to unstable E/Z-cyanodiazohydroxides that easily deprotonate to E/Z-cyanodiazotates. Pursuing observations of E. Drechsel 145 years ago, the structure and reactivity of those products was determined, mainly in aqueous solution. Depending on the pH, three different thermal decomposition pathways give either N2O + HCN or N2 + HNCO. They were evaluated experimentally and by quantum mechanical calculations.

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