2-chloro-N-(2-oxo-2-phenylethyl)acetamide

• ChemBase ID: 268342
• Molecular Formular: C10H10ClNO2
• Molecular Mass: 211.6449
• Monoisotopic Mass: 211.04000625
• SMILES: C(=O)(NCC(=O)c1ccccc1)CCl
• Canonical SMILES: ClCC(=O)NCC(=O)c1ccccc1
• InChI: InChI=1S/C10H10ClNO2/c11-6-10(14)12-7-9(13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,14)
• InChIKey: FQSDPNWLPHANMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-oxo-2-phenylethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-oxo-2-phenylethyl)acetamide
• Synonyms: 2-chloro-N-(2-oxo-2-phenylethyl)acetamide

Database IDs

• MDL Number: MFCD08582804
• PubChem SID: 164324252
• PubChem CID: 12945647

CALCULATED PROPERTIES

• Acid pKa: 10.432133
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9629494
• LogD (pH = 7.4): 0.9625968
• Log P: 0.9629539
• Molar Refractivity: 54.0175 cm^3
• Polarizability: 20.811485 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.109

Product Information

• Purity: 95%