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Cyclopropane, isocyanato-

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Name

Cyclopropane, isocyanato-

EINECS N/A
CAS No. 4747-72-2 Density 1.191 g/cm3
PSA 29.43000 LogP 0.48460
Solubility N/A Melting Point N/A
Formula C4H5NO Boiling Point 87.021 °C at 760 mmHg
Molecular Weight 83.0898 Flash Point 14.521 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 4747-72-2 (isocyanatocyclopropane) Hazard Symbols N/A
Synonyms

Isocyanic acid, cyclopropyl ester(8CI);Cyclopropyl isocyanate;Isocyanatocyclopropane;

Article Data 13

Cyclopropane, isocyanato- Synthetic route

4023-34-1

cyclopropanecarboxylic acid chloride

4747-72-2

isocyanatocyclopropane

Conditions
ConditionsYield
With sodium azide In Dimethyl ether
1759-53-1

cyclopropanecarboxylic acid

4747-72-2

isocyanatocyclopropane

Conditions
ConditionsYield
With diphenyl phosphoryl azide; triethylamine In toluene at 20 - 80℃; Rearrangement;
With diphenyl phosphoryl azide; triethylamine In toluene at 0 - 80℃; for 6.5h;
With diphenyl phosphoryl azide; triethylamine In toluene at 70℃; for 0.333333h;
With diphenyl phosphoryl azide; triethylamine In toluene at 100℃; for 1h;
alkali salt of cyclopropanecarbohydroxamic acid-benzoate

alkali salt of cyclopropanecarbohydroxamic acid-benzoate

4747-72-2

isocyanatocyclopropane

Conditions
ConditionsYield
bei thermischen Zersetzung;
32315-10-9

bis(trichloromethyl) carbonate

765-30-0

Cyclopropylamine

4747-72-2

isocyanatocyclopropane

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In tetrahydrofuran at 0℃; for 0.5h; Product distribution / selectivity;
In tetrahydrofuran at 25℃; for 3.5h; Inert atmosphere; Reflux;
69332-64-5

cyclopropylcarbonyl azide

4747-72-2

isocyanatocyclopropane

Conditions
ConditionsYield
In acetonitrile at 120℃; under 5171.62 Torr; Curtius rearrangement;
881672-29-3

4-amino-N-methyl-N-[1-(tetrahydro-2H-pyran-4-ylmethyl)-2-(trifluoromethyl)-1H-benzimidazol-5-yl]piperidine-1-sulfonamide

4747-72-2

isocyanatocyclopropane

4-{[(cyclopropylamino)carbonyl]amino}-N-methyl-N-[1-(tetrahydro-2H-pyran-4-ylmethyl)-2-(trifluoromethyl)-1H-benzimidazol-5-yl]piperidine-1-sulfonamide

Conditions
ConditionsYield
In tetrahydrofuran at 20℃; for 1h;100%
536-40-3

4-chlorobenzoic acid hydrazide

4747-72-2

isocyanatocyclopropane

959136-89-1

2-(4-chlorobenzoyl)-N-cyclopropylhydrazinecarboxamide

Conditions
ConditionsYield
In tetrahydrofuran at 50℃; Inert atmosphere;100%

N4-((1s,4R)-4-aminocyclohexyl)-6-(3-fluorophenyl)-N2-((S)-1-methoxypropan-2-yl)quinazoline-2,4-diamine

4747-72-2

isocyanatocyclopropane

1-cyclopropyl-3-((1R,4s)-4-((6-(3-fluorophenyl)-2-(((S)-1-methoxypropan-2-yl)amino)quinazolin-4-yl)amino)cyclohexyl)urea

Conditions
ConditionsYield
In dichloromethane at 0℃; for 2h;100%
43088-42-2

2-amino-4-methyl-thiophene-3-carboxylic acid ethyl ester

4747-72-2

isocyanatocyclopropane

ethyl 2-[(cyclopropylcarbamoyl)amino]-4-methylthiophene-3-carboxylate

Conditions
ConditionsYield
With pyridine at 50℃; for 40h;100%
5369-21-1

3-cyclohexylbenzenamine

4747-72-2

isocyanatocyclopropane

1-(3-cyclohexylphenyl)-3-cyclopropylurea

Conditions
ConditionsYield
With potassium carbonate In ethanol at 20℃; for 48h;100%

Cyclopropane, isocyanato- Specification

The CAS register number of Cyclopropane, isocyanato- is 4747-72-2. It also can be called as Cyclopropyl isocyanate and the IUPAC name about this chemical is isocyanatocyclopropane. The molecular formula about this chemical is C4H5NO and the molecular weight is 83.0886.

Physical properties about Cyclopropane, isocyanato- are: (1)ACD/LogP: 1.45; (2)ACD/LogD (pH 5.5): 1.449; (3)ACD/LogD (pH 7.4): 1.449; (4)ACD/BCF (pH 5.5): 7.433; (5)ACD/BCF (pH 7.4): 7.433; (6)ACD/KOC (pH 5.5): 146.289; (7)ACD/KOC (pH 7.4): 146.289; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 29.43 Å2; (11)Index of Refraction: 1.553; (12)Molar Refractivity: 22.331 cm3; (13)Molar Volume: 69.749 cm3; (14)Polarizability: 8.853x10-24cm3; (15)Surface Tension: 43.771 dyne/cm; (16)Density: 1.191 g/cm3; (17)Flash Point: 14.521 °C; (18)Enthalpy of Vaporization: 32.725 kJ/mol; (19)Boiling Point: 87.021 °C at 760 mmHg; (20)Vapour Pressure: 64.895 mmHg at 25 °C.

Uses of Cyclopropane, isocyanato-: it can be used to produce 2-guanidino-5-(N-cyclopropyl-carbamoyl)-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine with 2-guanidino-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine. This reaction will need solvent of dimethylformamide. The yield is about 50%.

You can still convert the following datas into molecular structure:
(1)SMILES: C1CC1N=C=O
(2)InChI: InChI=1/C4H5NO/c6-3-5-4-1-2-4/h4H,1-2H2
(3)InChIKey: DBBRJAWSDTYYBM-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C4H5NO/c6-3-5-4-1-2-4/h4H,1-2H2(5)Std. InChIKey: DBBRJAWSDTYYBM-UHFFFAOYSA-N

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