4-(chloromethyl)-N-(3,4-difluorophenyl)benzamide

• ChemBase ID: 301635
• Molecular Formular: C14H10ClF2NO
• Molecular Mass: 281.6851064
• Monoisotopic Mass: 281.04189807
• SMILES: ClCc1ccc(C(=O)Nc2cc(c(cc2)F)F)cc1
• Canonical SMILES: ClCc1ccc(cc1)C(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C14H10ClF2NO/c15-8-9-1-3-10(4-2-9)14(19)18-11-5-6-12(16)13(17)7-11/h1-7H,8H2,(H,18,19)
• InChIKey: RBZHKBIBBFEJHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-N-(3,4-difluorophenyl)benzamide
• IUPAC Traditional name: 4-(chloromethyl)-N-(3,4-difluorophenyl)benzamide
• Synonyms: 4-Chloromethyl-N-(3,4-difluorophenyl)benzamide

Database IDs

• CAS Number: 500568-86-5
• MDL Number: MFCD12652574

CALCULATED PROPERTIES

• Acid pKa: 13.07697
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9377766
• LogD (pH = 7.4): 3.9377756
• Log P: 3.9377766
• Molar Refractivity: 71.8912 cm^3
• Polarizability: 26.008709 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

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: 97%