N-[4-(chloromethyl)phenyl]acetamide

• ChemBase ID: 7881
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: c1c(ccc(c1)CCl)NC(=O)C
• Canonical SMILES: ClCc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C9H10ClNO/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,6H2,1H3,(H,11,12)
• InChIKey: CRHLVANTDHUAOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(chloromethyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-(chloromethyl)phenyl]acetamide
• Synonyms: 4-Acetamidobenzyl chloride; 4-Acetamidobenzyl chloride; N-[4-(Chloromethyl)phenyl]acetamide; 4'-(Chloromethyl)acetanilide

Database IDs

• CAS Number: 54777-65-0
• MDL Number: MFCD00060282
• PubChem SID: 160971188
• PubChem CID: 148705

CALCULATED PROPERTIES

• Acid pKa: 14.355332
• 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: 18.87025 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-154°C

Safety Information

• Storage Warning: Corrosive; IRRITANT, LACHRYMATOR
• TSCA Listed: false