4-(chloromethyl)-N-(4-fluorophenyl)benzamide

• ChemBase ID: 301498
• Molecular Formular: C14H11ClFNO
• Molecular Mass: 263.6946432
• Monoisotopic Mass: 263.05131988
• SMILES: ClCc1ccc(C(=O)Nc2ccc(cc2)F)cc1
• Canonical SMILES: ClCc1ccc(cc1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C14H11ClFNO/c15-9-10-1-3-11(4-2-10)14(18)17-13-7-5-12(16)6-8-13/h1-8H,9H2,(H,17,18)
• InChIKey: NOKGYYPTMXLMHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 500568-39-8
• MDL Number: MFCD11544469

CALCULATED PROPERTIES

• Acid pKa: 13.77228
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7950747
• LogD (pH = 7.4): 3.7950745
• Log P: 3.7950747
• Molar Refractivity: 71.6748 cm^3
• Polarizability: 26.26678 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%