ethyl N-(2-chloroacetyl)carbamate

• ChemBase ID: 59220
• Molecular Formular: C5H8ClNO3
• Molecular Mass: 165.57492
• Monoisotopic Mass: 165.0192708
• SMILES: ClCC(=O)NC(=O)OCC
• Canonical SMILES: CCOC(=O)NC(=O)CCl
• InChI: InChI=1S/C5H8ClNO3/c1-2-10-5(9)7-4(8)3-6/h2-3H2,1H3,(H,7,8,9)
• InChIKey: WMKXMEBGSGFRMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(2-chloroacetyl)carbamate
• IUPAC Traditional name: ethyl N-(2-chloroacetyl)carbamate
• Synonyms: Ethyl (chloroacetyl)carbamate

Database IDs

• CAS Number: 6092-47-3
• MDL Number: MFCD00800542
• PubChem SID: 162063983
• PubChem CID: 233830

CALCULATED PROPERTIES

• Acid pKa: 7.3237734
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.46536914
• LogD (pH = 7.4): 0.1368125
• Log P: 0.47176287
• Molar Refractivity: 35.1572 cm^3
• Polarizability: 13.959344 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false