N-(benzyloxy)-2-chloroacetamide

• ChemBase ID: 251442
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: C(=O)(NOCc1ccccc1)CCl
• Canonical SMILES: ClCC(=O)NOCc1ccccc1
• InChI: InChI=1S/C9H10ClNO2/c10-6-9(12)11-13-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
• InChIKey: BJPIRSVFEAVPJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(benzyloxy)-2-chloroacetamide
• IUPAC Traditional name: N-(benzyloxy)-2-chloroacetamide
• Synonyms: N-(benzyloxy)-2-chloroacetamide

Database IDs

• MDL Number: MFCD11505349
• PubChem SID: 164307352
• PubChem CID: 22495495

CALCULATED PROPERTIES

• Acid pKa: 5.31807
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2742914
• LogD (pH = 7.4): 0.6902247
• Log P: 1.6063076
• Molar Refractivity: 50.0786 cm^3
• Polarizability: 19.606928 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 1.339

Product Information

• Purity: 95%