benzyl N-(2-chloroacetyl)carbamate

• ChemBase ID: 250604
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: N(C(=O)OCc1ccccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C10H10ClNO3/c11-6-9(13)12-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13,14)
• InChIKey: PFOQENPGHAIKIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(2-chloroacetyl)carbamate
• IUPAC Traditional name: benzyl N-(2-chloroacetyl)carbamate
• Synonyms: benzyl chloroacetylcarbamate

Database IDs

• CAS Number: 16001-64-2
• MDL Number: MFCD07348581
• PubChem SID: 164306514
• PubChem CID: 7131279

CALCULATED PROPERTIES

• Acid pKa: 7.3136845
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8328851
• LogD (pH = 7.4): 1.4990994
• Log P: 1.8394281
• Molar Refractivity: 55.0212 cm^3
• Polarizability: 21.565075 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.268

Product Information

• Purity: 95%