3-(chloromethyl)-N-methylbenzamide

• ChemBase ID: 274485
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: C(=O)(c1cc(CCl)ccc1)NC
• Canonical SMILES: CNC(=O)c1cccc(c1)CCl
• InChI: InChI=1S/C9H10ClNO/c1-11-9(12)8-4-2-3-7(5-8)6-10/h2-5H,6H2,1H3,(H,11,12)
• InChIKey: WYPCLKWDXUSOEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-N-methylbenzamide
• IUPAC Traditional name: 3-(chloromethyl)-N-methylbenzamide
• Synonyms: 3-(chloromethyl)-N-methylbenzamide

Database IDs

• MDL Number: MFCD11208364
• PubChem SID: 164330395
• PubChem CID: 22660208

CALCULATED PROPERTIES

• Acid pKa: 14.805846
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.634804
• LogD (pH = 7.4): 1.6348042
• Log P: 1.6348042
• Molar Refractivity: 49.9 cm^3
• Polarizability: 18.669117 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 1.423

Product Information

• Purity: 95%