methyl N-(2-chloroacetyl)carbamate

• ChemBase ID: 40012
• Molecular Formular: C4H6ClNO3
• Molecular Mass: 151.54834
• Monoisotopic Mass: 151.00362074
• SMILES: N(C(=O)OC)C(=O)CCl
• Canonical SMILES: ClCC(=O)NC(=O)OC
• InChI: InChI=1S/C4H6ClNO3/c1-9-4(8)6-3(7)2-5/h2H2,1H3,(H,6,7,8)
• InChIKey: SYWSERLZKPGKDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(2-chloroacetyl)carbamate
• IUPAC Traditional name: methyl N-(2-chloroacetyl)carbamate
• Synonyms: Methyl N-(2-chloroacetyl)carbamate; methyl chloroacetylcarbamate; Methyl (2-chloroacetyl)carbamate

Database IDs

• CAS Number: 13558-70-8
• MDL Number: MFCD00052420
• PubChem SID: 162044775
• PubChem CID: 518783

CALCULATED PROPERTIES

• Acid pKa: 7.3303256
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.10865622
• LogD (pH = 7.4): -0.21653208
• Log P: 0.114954926
• Molar Refractivity: 30.4086 cm^3
• Polarizability: 12.165435 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C; 149 - 151 °C; 149-151°C
• Hydrophobicity(logP): -0.855

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%