3-(chloromethyl)-N-phenylbenzamide

• ChemBase ID: 261595
• Molecular Formular: C14H12ClNO
• Molecular Mass: 245.70418
• Monoisotopic Mass: 245.06074169
• SMILES: C(=O)(Nc1ccccc1)c1cc(CCl)ccc1
• Canonical SMILES: ClCc1cccc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C14H12ClNO/c15-10-11-5-4-6-12(9-11)14(17)16-13-7-2-1-3-8-13/h1-9H,10H2,(H,16,17)
• InChIKey: NNYXVNDGOOLSLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11104975
• PubChem SID: 164317505
• PubChem CID: 22601282

CALCULATED PROPERTIES

• Acid pKa: 12.108644
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6523726
• LogD (pH = 7.4): 3.6523647
• Log P: 3.6523726
• Molar Refractivity: 71.4584 cm^3
• Polarizability: 26.586975 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 3.212

Product Information

• Purity: 95%