4-(chloromethyl)-N-methylbenzamide

• ChemBase ID: 34109
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: c1(ccc(cc1)C(=O)NC)CCl
• Canonical SMILES: ClCc1ccc(cc1)C(=O)NC
• InChI: InChI=1S/C9H10ClNO/c1-11-9(12)8-4-2-7(6-10)3-5-8/h2-5H,6H2,1H3,(H,11,12)
• InChIKey: STBWCKBWDMKXIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-N-methylbenzamide
• IUPAC Traditional name: 4-(chloromethyl)-N-methylbenzamide
• Synonyms: 4-(Chloromethyl)-N-methylbenzamide

Database IDs

• CAS Number: 220875-88-7
• MDL Number: MFCD11208365
• PubChem SID: 160997416
• PubChem CID: 10012605

CALCULATED PROPERTIES

• Acid pKa: 14.850662
• 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: 18.669067 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.423

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%