N-[3-(chloromethyl)phenyl]acetamide

• ChemBase ID: 267961
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: C(=O)(Nc1cc(CCl)ccc1)C
• Canonical SMILES: ClCc1cccc(c1)NC(=O)C
• InChI: InChI=1S/C9H10ClNO/c1-7(12)11-9-4-2-3-8(5-9)6-10/h2-5H,6H2,1H3,(H,11,12)
• InChIKey: MOMMJJQBRPVSNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(chloromethyl)phenyl]acetamide
• IUPAC Traditional name: N-[3-(chloromethyl)phenyl]acetamide
• Synonyms: N-[3-(chloromethyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD16547691
• PubChem SID: 164323871
• PubChem CID: 18792834

CALCULATED PROPERTIES

• Acid pKa: 14.281244
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7981982
• LogD (pH = 7.4): 1.7981982
• Log P: 1.7981982
• Molar Refractivity: 50.7879 cm^3
• Polarizability: 18.87029 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 1.723

Product Information

• Purity: 95%