4-(chloromethyl)-N-phenylbenzamide

• ChemBase ID: 252467
• Molecular Formular: C14H12ClNO
• Molecular Mass: 245.70418
• Monoisotopic Mass: 245.06074169
• SMILES: C(=O)(Nc1ccccc1)c1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C14H12ClNO/c15-10-11-6-8-12(9-7-11)14(17)16-13-4-2-1-3-5-13/h1-9H,10H2,(H,16,17)
• InChIKey: HFNFRLAPRHDADV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 226250-00-6
• MDL Number: MFCD08444337
• PubChem SID: 164308377
• PubChem CID: 11413905

CALCULATED PROPERTIES

• Acid pKa: 14.1729965
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6523726
• LogD (pH = 7.4): 3.6523726
• Log P: 3.6523726
• Molar Refractivity: 71.4584 cm^3
• Polarizability: 26.586926 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.212

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 97%