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622-78-6

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622-78-6 Usage

Chemical Properties

Different sources of media describe the Chemical Properties of 622-78-6 differently. You can refer to the following data:
1. clear yellow liquid
2. Pale yellowish liquid; strong, penetrating aroma.

Occurrence

Reported found in common cress, Lepidium sativum, nasturtium, and Tropaeolum majus.

Uses

Different sources of media describe the Uses of 622-78-6 differently. You can refer to the following data:
1. A novel medical application of isothiocyanate ester in treating various leukemia, with low toxicity, which includes benzyl isothiocyanate, phenylethyl isothiocyanate, allyl isothiocyanate, sulforaphane, and erucin. Benzyl isothiocyanate (BITC) inhibits the growth of human pancreatic cancer cells by inducing apoptosis.
2. antineoplastic, antibacterial, antifungal
3. Benzyl isothiocyanate has been used in the preparation of S-(N-benzylthiocarbamoyl)-L-glutathione and S-(N-benzylthiocarbamoyl)-L-cysteine.

Aroma threshold values

Medium strength odor, watercress type; recommend smelling in a 1.0% solution or less.

Synthesis Reference(s)

Tetrahedron Letters, 33, p. 7021, 1992 DOI: 10.1016/S0040-4039(00)60922-X

General Description

Benzyl isothiocyanate is a naturally-occurring constituent of cruciferous vegetables. It has antibacterial properties and its metabolism in man has been investigated. It inhibits chemically induced cancer in animal models.

Hazard

Very irritant to tissues.

Biochem/physiol Actions

Odor at 1.0%: Vegetative cabbage and radishlike, green with a musty sulfurous earthiness reminiscent of mustard greens.Taste at 0.5ppm: Green vegetative cabbage, kimchi, radish and wasabi-like with green leafy nuances and imparting a strong trigeminal tongue numbing and raspy sensation.

Safety Profile

Poison by intraperitoneal andsubcutaneous routes. Intensely irritating. Mutation datareported. Moderate fire hazard via heat, flame, andoxidizers. To fight fire, use water, spray, foam, drychemical. When heated to decomposition it emits verytoxic NOx

Check Digit Verification of cas no

The CAS Registry Mumber 622-78-6 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 6,2 and 2 respectively; the second part has 2 digits, 7 and 8 respectively.
Calculate Digit Verification of CAS Registry Number 622-78:
(5*6)+(4*2)+(3*2)+(2*7)+(1*8)=66
66 % 10 = 6
So 622-78-6 is a valid CAS Registry Number.
InChI:InChI=1/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

622-78-6 Well-known Company Product Price

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  • (Code)Product description
  • CAS number
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  • Price
  • Detail
  • Alfa Aesar

  • (A15008)  Benzyl isothiocyanate, 98%   

  • 622-78-6

  • 5g

  • 240.0CNY

  • Detail
  • Alfa Aesar

  • (A15008)  Benzyl isothiocyanate, 98%   

  • 622-78-6

  • 25g

  • 874.0CNY

  • Detail
  • Alfa Aesar

  • (A15008)  Benzyl isothiocyanate, 98%   

  • 622-78-6

  • 100g

  • 2885.0CNY

  • Detail
  • Sigma-Aldrich

  • (89983)  Benzylisothiocyanate  analytical standard

  • 622-78-6

  • 89983-500MG

  • 521.82CNY

  • Detail
  • Aldrich

  • (252492)  Benzylisothiocyanate  98%

  • 622-78-6

  • 252492-5G

  • 319.41CNY

  • Detail
  • Aldrich

  • (252492)  Benzylisothiocyanate  98%

  • 622-78-6

  • 252492-25G

  • 1,106.82CNY

  • Detail

622-78-6SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name benzyl isothiocyanate

1.2 Other means of identification

Product number -
Other names Benzyl isothiocyanate

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Food additives -> Flavoring Agents
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:622-78-6 SDS

622-78-6Synthetic route

sodium thiocyanide
540-72-7

sodium thiocyanide

benzyl bromide
100-39-0

benzyl bromide

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
In N,N,N,N,N,N-hexamethylphosphoric triamide100%
In acetonitrile at 60℃; for 1h; Solvent; Inert atmosphere;
carbon disulfide
75-15-0

carbon disulfide

benzylamine
100-46-9

benzylamine

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
Stage #1: carbon disulfide; benzylamine With potassium carbonate In water at 20℃; for 1h; Inert atmosphere;
Stage #2: With 1,3,5-trichloro-2,4,6-triazine In dichloromethane; water at 0℃; for 0.5h; Inert atmosphere;
Stage #3: With sodium hydroxide In dichloromethane; water pH=11; Inert atmosphere;
99%
Stage #1: carbon disulfide; benzylamine In dimethyl sulfoxide for 0.25h; Inert atmosphere;
Stage #2: With N-benzyl-trimethylammonium hydroxide In dimethyl sulfoxide for 2h; Inert atmosphere;
97%
Stage #1: carbon disulfide; benzylamine With triethylamine In dichloromethane at 20℃; for 0.0833333h;
Stage #2: With 4‐(4,6‐dimethoxy‐1,3,5‐triazin‐2‐yl)‐4‐methylmorpholinium toluene‐4‐sulfonate In dichloromethane at 90℃; for 0.05h; Reagent/catalyst; Microwave irradiation;
92%
potassium thioacyanate
333-20-0

potassium thioacyanate

benzyl chloride
100-44-7

benzyl chloride

A

benzyl thiocyanate
3012-37-1

benzyl thiocyanate

B

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
bis-aza-crown II In 1,2-dichloro-benzene at 180℃; for 1.83333h; Substitution; Benzylation;A 98%
B 2%
With bis(triphenylphosphine)iminium chloride In 1,2-dichloro-benzene at 180℃; for 3h;A n/a
B 82.1%
With benzyltrimethylammonium chloride In 1,2-dichloro-benzene at 180℃; for 1.5h; Product distribution; var. quaternary ammonium salts (also dibenzo-18-crown-6 with quaternary ammonium groups); var. reaction time;A 80%
B 20%
benzyldithiocarbamate triethylamine salt
43009-20-7

benzyldithiocarbamate triethylamine salt

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With iodine; triethylamine In acetonitrile at 5℃; Cooling with ice;97%
With sodium persulfate; potassium carbonate In water at 20℃; for 1h; Green chemistry; chemoselective reaction;97%
With [bis(acetoxy)iodo]benzene; triethylamine In acetonitrile Cooling with ice;93%
o-phenyl benzylcarbamothioate
2540-60-5

o-phenyl benzylcarbamothioate

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With sodium hydroxide In dichloromethane at 20℃; for 1h;97%
N-benzyldithiocarbamic acid
15867-06-8

N-benzyldithiocarbamic acid

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With 1,1'-(ethane-1,2-diyl)dipyridinium bistribromide; triethylamine In acetonitrile Cooling with ice;96%
With cobalt(II) chloride hexahydrate; sodium hydrogencarbonate In ethyl acetate at 20℃; for 1h;
With Togni's reagent In tetrahydrofuran at 20℃; for 1h; Schlenk technique; Inert atmosphere;
With dmap; di-tert-butyl dicarbonate In ethanol at -5 - 20℃;
Benzyl isocyanide
88333-03-3, 10340-91-7

Benzyl isocyanide

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With sulfur; rhodium hydrido (PEt3)3 complex In acetone for 2.5h; Heating;95%
With selenium; sulfur; triethylamine In tetrahydrofuran for 1h; Heating;81%
With sulfur; triethylamine; tellurium In tetrahydrofuran for 3.5h; Heating;79%
With sulfur; 1,8-diazabicyclo[5.4.0]undec-7-ene at 40℃; for 5h; Green chemistry;75%
With sulfur; Mo(O)(S2CNEt2)2 In acetone at 56℃; for 72h;67%
benzylamine
100-46-9

benzylamine

phenylcarbonochloridothioate
1005-56-7

phenylcarbonochloridothioate

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With sodium hydroxide In dichloromethane at 0 - 20℃; for 6h;95%
With triethylamine In dichloromethane at 0 - 20℃; for 15h;87%
carbon disulfide
75-15-0

carbon disulfide

(benzylimino)triphenylphosphorane

(benzylimino)triphenylphosphorane

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
In benzene for 2h; Heating;93%
1,1'-Thiocarbonyldi-2(1H)-pyridone
102368-13-8

1,1'-Thiocarbonyldi-2(1H)-pyridone

benzylamine
100-46-9

benzylamine

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
In dichloromethane for 1h; Ambient temperature;92%
benzyl-dithiocarbamic acid; compound with 1,4-diaza-bicyclo[2.2.2]octane

benzyl-dithiocarbamic acid; compound with 1,4-diaza-bicyclo[2.2.2]octane

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With triethylamine; dimethylsilicon dichloride In dichloromethane at 20℃; for 4h;92%
With bis(trichloromethyl) carbonate In chloroform at 0 - 20℃; for 4.5h;
C8H8NS2(1-)

C8H8NS2(1-)

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With iron(III) chloride; sodium acetate In acetone at 20℃; for 2h;92%
di-2-pyridyl thionocarbonate
96989-50-3

di-2-pyridyl thionocarbonate

benzylamine
100-46-9

benzylamine

A

2-hydroxypyridin
142-08-5

2-hydroxypyridin

B

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
In dichloromethane for 0.0833333h; Ambient temperature;A n/a
B 90%
thiophosgene
463-71-8

thiophosgene

benzylamine
100-46-9

benzylamine

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 2h; Cooling with ice;89%
With sodium hydrogencarbonate In dichloromethane; water at 0 - 20℃; for 1h;79%
With water
potassium thioacyanate
333-20-0

potassium thioacyanate

benzyl chloride
100-44-7

benzyl chloride

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With dibenzo-18-crown-6 with quaternary ammonium groups 1+(CH3)2CH2C6H5Br1-> In 1,2-dichloro-benzene at 180℃; for 2h;88%
carbon disulfide
75-15-0

carbon disulfide

N'-benzyl-N,N-dimethylacetimidamide

N'-benzyl-N,N-dimethylacetimidamide

A

thioisobutyramide
13515-65-6

thioisobutyramide

B

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
In neat (no solvent) at 20℃; Schlenk technique; Inert atmosphere;A n/a
B 85%
phenylacetohydroximoyl chloride
701-72-4

phenylacetohydroximoyl chloride

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With OuadraPure Thiaurea resin; SIO2-pyridine In acetonitrile at 50℃; for 0.166667h; Flow reactor;84%
(trifluoromethyl)trimethylsilane
81290-20-2

(trifluoromethyl)trimethylsilane

benzylamine
100-46-9

benzylamine

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With sulfur; potassium fluoride In tetrahydrofuran at 20℃; for 1h; Inert atmosphere;84%
dimethyl acetylenedicarboxylate
762-42-5

dimethyl acetylenedicarboxylate

3-Benzyl-5-(benzylamino)-4-(dimethylamino)-2-(methylthio)thiazolium chloride

3-Benzyl-5-(benzylamino)-4-(dimethylamino)-2-(methylthio)thiazolium chloride

A

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

B

1-Benzyl-5-(dimethylamino)-2-(methylthio)-3,4-bis(methoxycarbonyl)pyrrole

1-Benzyl-5-(dimethylamino)-2-(methylthio)-3,4-bis(methoxycarbonyl)pyrrole

Conditions
ConditionsYield
With 2,6-dichloro-benzonitrile In dichloromethane for 1h; Ambient temperature;A n/a
B 81%
di-2-pyridyl thionocarbonate
96989-50-3

di-2-pyridyl thionocarbonate

benzylamine
100-46-9

benzylamine

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
In diethyl ether at 2℃; for 0.25h;81%
In N,N-dimethyl-formamide at 55℃; for 1.5h; Molecular sieve;
In dichloromethane Inert atmosphere;
carbon disulfide
75-15-0

carbon disulfide

N-benzyl-2,2,2-trifluoroacetamide
7387-69-1

N-benzyl-2,2,2-trifluoroacetamide

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With sodium hydroxide; potassium carbonate In acetonitrile at 25℃; for 0.25h;77%
2-Phenylnitroethane
6125-24-2

2-Phenylnitroethane

thiourea
17356-08-0

thiourea

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With p-chlorphenylisocyanate; triethylamine In benzene for 5h; Heating;73%
benzylamine
100-46-9

benzylamine

sodium 2-bromo-2,2-difluoro-acetate

sodium 2-bromo-2,2-difluoro-acetate

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With sulfur; potassium phosphate; copper(l) iodide In acetonitrile at 100℃; for 12h; Schlenk technique;72%
With sulfur; copper(l) iodide In acetonitrile at 100℃; for 12h;72%
carbon disulfide
75-15-0

carbon disulfide

benzyl azide
622-79-7

benzyl azide

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With triphenylphosphine In chloroform at 20℃; for 2h;71%
hydratropic acid
492-37-5, 2328-24-7

hydratropic acid

di-2-pyridyl thionocarbonate
96989-50-3

di-2-pyridyl thionocarbonate

benzylamine
100-46-9

benzylamine

A

(+/-)-N-benzyl-2-phenylpropanamide
116342-25-7, 58265-34-2

(+/-)-N-benzyl-2-phenylpropanamide

B

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
dmap In diethyl ether at 20℃; Product distribution;A 34%
B 59%
benzyl chloride
100-44-7

benzyl chloride

poly(vinylbenzyltriphenylphosphonium)*SCN(-)

poly(vinylbenzyltriphenylphosphonium)*SCN(-)

A

benzyl thiocyanate
3012-37-1

benzyl thiocyanate

B

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
In benzene for 3h; Heating;A 56%
B n/a
trimethylsilyl isothiocyanate
2290-65-5

trimethylsilyl isothiocyanate

benzyl thiocyanate
3012-37-1

benzyl thiocyanate

A

benzyl bromide
100-39-0

benzyl bromide

B

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
In N,N,N,N,N,N-hexamethylphosphoric triamide at 60℃; for 24h; Product distribution; rearrangement of benzyl thiocyanate;A 16%
B 55%
sodium thiocyanide
540-72-7

sodium thiocyanide

benzyl chloride
100-44-7

benzyl chloride

A

benzyl thiocyanate
3012-37-1

benzyl thiocyanate

B

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
bis-aza-crown II In 1,2-dichloro-benzene at 180℃; for 1.5h; Substitution; Benzylation;A 46%
B 54%
benzylglucosinolate

benzylglucosinolate

A

benzyl thiocyanate
3012-37-1

benzyl thiocyanate

B

phenylacetonitrile
140-29-4

phenylacetonitrile

C

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

Conditions
ConditionsYield
With Lepidium sativum seeds In neat (no solvent) at 125℃; for 1h; Product distribution; various temperatures, various times;A 6.9%
B 41.5%
C 51.6%
Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

o-toluidine
95-53-4

o-toluidine

N-benzyl-N'-(2-methylphenyl)thiourea
40288-37-7

N-benzyl-N'-(2-methylphenyl)thiourea

Conditions
ConditionsYield
In hexane for 16h; Reflux;100%
Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

N-methylaniline
100-61-8

N-methylaniline

N'-benzyl-N-methyl-N-phenyl-thiourea
70741-04-7

N'-benzyl-N-methyl-N-phenyl-thiourea

Conditions
ConditionsYield
In ethanol at 25 - 30℃; for 1h;100%
With ethanol
Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

benzylamine
100-46-9

benzylamine

dibenzyl thiourea

dibenzyl thiourea

Conditions
ConditionsYield
In hexane at 20℃; for 2h;100%
In dichloromethane at 20℃;98%
In chloroform for 0.5h; Heating;88%
oxalyl dichloride

oxalyl dichloride

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

3-Benzyl-2,2-dichloro-thiazolidine-4,5-dione
91466-87-4

3-Benzyl-2,2-dichloro-thiazolidine-4,5-dione

Conditions
ConditionsYield
Ambient temperature;100%
Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

aniline
62-53-3

aniline

1-benzyl-3-phenylthiourea
726-25-0

1-benzyl-3-phenylthiourea

Conditions
ConditionsYield
In hexane for 14h; Reflux;100%
In tert-butyl alcohol for 4h; Reflux;95%
In ethanol for 2h; Reflux;59%
Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

formic acid hydrazide
624-84-0

formic acid hydrazide

N-benzyl-2-formylhydrazinecarbothioamide
93114-14-8

N-benzyl-2-formylhydrazinecarbothioamide

Conditions
ConditionsYield
In tetrahydrofuran at 60℃; for 5h;100%
In ethanol for 1h; Heating;38%
In tetrahydrofuran at 20℃;
Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

methylamine
74-89-5

methylamine

1-methyl-3-benzyl thiourea
2740-94-5

1-methyl-3-benzyl thiourea

Conditions
ConditionsYield
In water at 20℃;100%
In acetone at 20℃; for 8h;
Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

3-Ethyl-4(3H)-quinazolinone-2-ylmercaptoacetic acid hydrazide
171001-13-1

3-Ethyl-4(3H)-quinazolinone-2-ylmercaptoacetic acid hydrazide

1-[(3-ethyl-4-oxo-3,4-dihydroquinazolin-2-yl)mercaptoacetyl]-4-benzylthiosemicarbazide
1140176-73-3

1-[(3-ethyl-4-oxo-3,4-dihydroquinazolin-2-yl)mercaptoacetyl]-4-benzylthiosemicarbazide

Conditions
ConditionsYield
In ethanol for 5h; Reflux;100%
5-Aminoquinoline
611-34-7

5-Aminoquinoline

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

C17H15N3S
1255211-35-8

C17H15N3S

Conditions
ConditionsYield
In methanol for 1h; Reflux;100%
1,4-bis(3-aminopropyl)piperazine
7209-38-3

1,4-bis(3-aminopropyl)piperazine

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

N,N'-bis[3-(N'-benzylthioureido)propyl]piperazine
507456-28-2

N,N'-bis[3-(N'-benzylthioureido)propyl]piperazine

Conditions
ConditionsYield
In tetrahydrofuran at 20℃;100%
1-(3-aminophenyl)ethanone
99-03-6

1-(3-aminophenyl)ethanone

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

C16H16N2OS
332869-56-4

C16H16N2OS

Conditions
ConditionsYield
In hexane for 10h; Reflux;100%
(R,R)-1,2-diphenylethylenediamine
35132-20-8

(R,R)-1,2-diphenylethylenediamine

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

1,1'-((1R,2R)-1,2-diphenylethane-1,2-diyl)bis(3-benzylthiourea)

1,1'-((1R,2R)-1,2-diphenylethane-1,2-diyl)bis(3-benzylthiourea)

Conditions
ConditionsYield
In dichloromethane at 20℃;100%
8-amino-6-imino-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-hydrocarbonate-dihydrate

8-amino-6-imino-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-hydrocarbonate-dihydrate

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

N-Benzyl-N'-(6-imino-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-8-yl)-thiourea

N-Benzyl-N'-(6-imino-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-8-yl)-thiourea

Conditions
ConditionsYield
99.5%
4-((4-(pyridin-2-yl)pyrimidin-2-yl)amino)benzohydrazide

4-((4-(pyridin-2-yl)pyrimidin-2-yl)amino)benzohydrazide

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

N-benzyl-2-(4-((4-(pyridin-2-yl)pyrimidin-2-yl)amino)benzoyl)hydrazine-1-carbothioamide

N-benzyl-2-(4-((4-(pyridin-2-yl)pyrimidin-2-yl)amino)benzoyl)hydrazine-1-carbothioamide

Conditions
ConditionsYield
In ethanol at 70℃; for 4h;99.14%
4-((4-phenylpyrimidin-2-yl)amino)benzohydrazide

4-((4-phenylpyrimidin-2-yl)amino)benzohydrazide

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

N-benzyl-2-(4-((4-phenylpyrimidin-2-yl)amino)benzoyl)hydrazine-1-carbothioamide

N-benzyl-2-(4-((4-phenylpyrimidin-2-yl)amino)benzoyl)hydrazine-1-carbothioamide

Conditions
ConditionsYield
In ethanol at 70℃; for 4h;99.08%
propylamine
107-10-8

propylamine

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

1-benzyl-3-n-propylthiourea
3911-44-2

1-benzyl-3-n-propylthiourea

Conditions
ConditionsYield
In dichloromethane at 20℃; for 16h; Addition;99%
Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

6,7-methylenedioxy-4-(1-piperazinyl)quinazoline
205260-03-3

6,7-methylenedioxy-4-(1-piperazinyl)quinazoline

N-Benzyl-4-(6,7-methylenedioxy-4-quinazolinyl)-1-piperazinethiocarboxamide

N-Benzyl-4-(6,7-methylenedioxy-4-quinazolinyl)-1-piperazinethiocarboxamide

Conditions
ConditionsYield
99%
2-Hydrazino-N-(naphth-1-ylmethyl)-2-oxo-acetamide
872966-24-0

2-Hydrazino-N-(naphth-1-ylmethyl)-2-oxo-acetamide

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

1-(naphth-1-ylmethylaminooxalyl)-4-benzyl-thiosemicarbazide
872966-28-4

1-(naphth-1-ylmethylaminooxalyl)-4-benzyl-thiosemicarbazide

Conditions
ConditionsYield
In 1,4-dioxane99%
2-iodophenylamine
615-43-0

2-iodophenylamine

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

N-benzyl-2-aminobenzo[d]thiazole
21816-82-0

N-benzyl-2-aminobenzo[d]thiazole

Conditions
ConditionsYield
With copper(II) nitrate trihydrate; N,N,N,N,-tetramethylethylenediamine; sodium hydrogencarbonate In water at 80℃; for 2h; Temperature;99%
With 1,10-Phenanthroline; sodium hydrogencarbonate In water at 80℃; for 2h;85%
With copper(l) iodide; potassium carbonate In dimethyl sulfoxide at 95℃; for 24h; Inert atmosphere;73%
With tetrabutylammomium bromide; copper(I) bromide In dimethyl sulfoxide at 40℃; for 20h;70%
With iron(III) trifluoride; 1,10-Phenanthroline; triethylamine In dimethyl sulfoxide at 80℃; for 2h;60%
3'-amino-3'-deoxy-5'-O-triphenylmethyl-β-D-thymidine
124355-25-5

3'-amino-3'-deoxy-5'-O-triphenylmethyl-β-D-thymidine

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

N-(3'-deoxy-5'-O-triphenylmethyl-β-D-thymidin-3'-yl)-N'-benzylthiourea
1271302-36-3

N-(3'-deoxy-5'-O-triphenylmethyl-β-D-thymidin-3'-yl)-N'-benzylthiourea

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 0 - 20℃; Inert atmosphere;99%
diethyl cis-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarboxylate

diethyl cis-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarboxylate

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

(4,5-trans, 2Z)-diethyl 4-benzoyl-2-(benzylimino)-5-(4-nitrophenyl)dihydrothiophene-3,3(2H)-dicarboxylate

(4,5-trans, 2Z)-diethyl 4-benzoyl-2-(benzylimino)-5-(4-nitrophenyl)dihydrothiophene-3,3(2H)-dicarboxylate

Conditions
ConditionsYield
With aluminum (III) chloride In nitromethane at 30℃; for 0.0833333h; Schlenk technique;99%
8-(1-hydrazonoethyl)-7-butoxy-4-methylcoumarin

8-(1-hydrazonoethyl)-7-butoxy-4-methylcoumarin

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

C24H27N3O3S

C24H27N3O3S

Conditions
ConditionsYield
In ethanol; N,N-dimethyl-formamide for 8h; Reflux;99%
Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

2-phenoxyaniline
2688-84-8

2-phenoxyaniline

C20H18N2OS

C20H18N2OS

Conditions
ConditionsYield
In dichloromethane at 23℃; for 24h;99%
N-benzyloxetan-3-amine

N-benzyloxetan-3-amine

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

C18H20N2OS

C18H20N2OS

Conditions
ConditionsYield
In dichloromethane at 20℃; for 3h;99%
3-((4-(pyridine-2-yl)pyrimidin-2-yl)amino)benzohydrazide

3-((4-(pyridine-2-yl)pyrimidin-2-yl)amino)benzohydrazide

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

N-benzyl-2-(3-((4-(pyridin-2-yl)pyrimidin-2-yl)amino)benzoyl)hydrazine-1-carbothioamide

N-benzyl-2-(3-((4-(pyridin-2-yl)pyrimidin-2-yl)amino)benzoyl)hydrazine-1-carbothioamide

Conditions
ConditionsYield
In ethanol at 70℃; for 4h;98.95%
3-((4-(pyridin-4-yl)pyrimidin-2-yl)amino)benzohydrazide

3-((4-(pyridin-4-yl)pyrimidin-2-yl)amino)benzohydrazide

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

N-benzyl-2-(3-((4-(pyridin-4-yl)pyrimidin-2-yl)amino)benzoyl)hydrazine-1-carbothioamide

N-benzyl-2-(3-((4-(pyridin-4-yl)pyrimidin-2-yl)amino)benzoyl)hydrazine-1-carbothioamide

Conditions
ConditionsYield
In ethanol at 70℃; for 4h;98.66%
4-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzohydrazide

4-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzohydrazide

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

N-benzyl-2-(4-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoyl)hydrazine-1-carbothioamide

N-benzyl-2-(4-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoyl)hydrazine-1-carbothioamide

Conditions
ConditionsYield
In ethanol at 70℃; for 4h;98.6%
4-((4-(pyridin-4-yl)pyrimidin-2-yl)amino)benzohydrazide

4-((4-(pyridin-4-yl)pyrimidin-2-yl)amino)benzohydrazide

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

N-benzyl-2-(4-((4-(pyridin-4-yl)pyrimidin-2-yl)amino)benzoyl)hydrazine-1-carbothioamide

N-benzyl-2-(4-((4-(pyridin-4-yl)pyrimidin-2-yl)amino)benzoyl)hydrazine-1-carbothioamide

Conditions
ConditionsYield
In ethanol at 70℃; for 4h;98.33%

622-78-6Relevant articles and documents

4-Amino-1,8-naphthalimide-based anion receptors: Employing the naphthalimide N-H moiety in the cooperative binding of dihydrogenphosphate

Pfeffer, Frederick M.,Buschgens, Alisha M.,Barnett, Neil W.,Gunnlaugsson, Thorfinnur,Kruger, Paul E.

, p. 6579 - 6584 (2005)

The 4-amino-1,8-naphthalimide-based anion receptor 3 binds dihydrogenphosphate with 1:1 stoichiometry through cooperative hydrogen bonding to a naphthalimide N-H and thiourea N-H groups. This was clearly established from 1H NMR titration experiments in DMSO-d6 where a substantial shift in the resonance for the naphthalimide N-H was observed concomitant with the expected thiourea N-H chemical shift migration upon successive additions of H2PO4-. However, whilst 1H NMR titration experiments indicate that 3 was capable of binding other anions such as acetate, the naphthalimide N-H does not participate and the N-H resonance was essentially invariant during the titration. The lack of cooperative binding in this instance was justifiable on steric grounds.

Synthesis of isothiocyanates using DMT/NMM/TsO? as a new desulfurization reagent

Janczewski, ?ukasz,Kolesińska, Beata,Kr?giel, Dorota

, (2021/05/29)

Thirty-three alkyl and aryl isothiocyanates, as well as isothiocyanate derivatives from esters of coded amino acids and from esters of unnatural amino acids (6-aminocaproic, 4-(aminomethyl)benzoic, and tranexamic acids), were synthesized with satisfactory or very good yields (25–97%). Synthesis was performed in a “one-pot”, two-step procedure, in the presence of organic base (Et3 N, DBU or NMM), and carbon disulfide via dithiocarbamates, with 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholinium toluene-4-sulfonate (DMT/NMM/TsO? ) as a desulfurization reagent. For the synthesis of aliphatic and aromatic isothiocyanates, reactions were carried out in a microwave reactor, and selected alkyl isothiocyanates were also synthesized in aqueous medium with high yields (72–96%). Isothiocyanate derivatives of L-and D-amino acid methyl esters were synthesized, under conditions without microwave radiation assistance, with low racemization (er 99 > 1), and their absolute configuration was confirmed by circular dichroism. Isothiocyanate derivatives of natural and unnatural amino acids were evaluated for antibacterial activity on E. coli and S. aureus bacterial strains, where the most active was ITC 9e.

A catalyst-free method for the synthesis of 1,4,2-dithiazoles from isothiocyanates and hydroxylamine triflic acid salts

An, Zhenyu,Liu, Yafeng,Ren, Yi,Wang, Ting,Yan, Rulong

supporting information, p. 6206 - 6209 (2021/07/28)

A catalyst-free method for the preparation of 1,4,2-dithiazoles is developed by reactions of isothiocyanates with hydroxylamine triflic acid salts. This reaction achieves C-S, C-N, and S-N bond formation, and a range of products are obtained in moderate to good yields. The obvious feature is using shelf-stable hydroxylamine triflic acid salts as a N source to synthesize heterocycles under mild conditions.

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