-
Name
Methyl chloroacetylcarbamate
- EINECS
- CAS No. 13558-70-8
- Article Data10
- CAS DataBase
- Density 1.313 g/cm3
- Solubility
- Melting Point 149-151 °C
- Formula C4H6ClNO3
- Boiling Point
- Molecular Weight 151.55
- Flash Point
- Transport Information
- Appearance
- Safety
- Risk Codes R34
-
Molecular Structure
- Hazard Symbols R34:Causes burns.;
- Synonyms Methyl (chloroacetyl)carbamate;Methyl N-(chloroacetyl)carbamate;Methyl N-(2-chloroacetyl)carbamate;Methyl N-chloroacetylcarbamate;Methyl (2-chloroacetyl)carbamate;
- PSA 55.40000
- LogP 0.49870
Methyl chloroacetylcarbamate Specification
The Methyl chloroacetylcarbamate, with the CAS registry number of 13558-70-8, is also known as Methyl N-(chloroacetyl)carbamate. The molecular formula of this chemical is C4H6ClNO3 and its molecular weight is 151.55. What's more, its IUPAC name is Methyl N-(2-chloroacetyl)carbamate.
Physical properties about Methyl chloroacetylcarbamate are: (1)ACD/LogP: -0.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.44; (4)ACD/LogD (pH 7.4): -0.81; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.66; (8)ACD/KOC (pH 7.4): 5.74; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.447; (14)Molar Refractivity: 30.82 cm3; (15)Molar Volume: 115.3 cm3; (16)Polarizability: 12.22×10-24 cm3; (17)Surface Tension: 38.5 dyne/cm; (18)Density: 1.313 g/cm3.
Uses of Methyl chloroacetylcarbamate: it is used to produce other chemicals. For example, it can react with Thiazol-2-ylamine to produce Methyl N-(2-iminothiazolyn-3-ylacetyl)carbamate. The reaction needs solvent Hexamethylphosphoric acid triamide. The reaction time is 2 hours with reaction temperature of 100 °C. The yield is about 48 %.
You can still convert the following datas into molecular structure:
(1) SMILES: ClCC(=O)NC(=O)OC
(2) InChI: InChI=1/C4H6ClNO3/c1-9-4(8)6-3(7)2-5/h2H2,1H3,(H,6,7,8)
(3) InChIKey: SYWSERLZKPGKDI-UHFFFAOYAU
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