N-(3-chlorophenyl)-4-fluorobenzamide

• ChemBase ID: 299611
• Molecular Formular: C13H9ClFNO
• Molecular Mass: 249.6680632
• Monoisotopic Mass: 249.03566981
• SMILES: c1cc(cc(c1)Cl)NC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C13H9ClFNO/c14-10-2-1-3-12(8-10)16-13(17)9-4-6-11(15)7-5-9/h1-8H,(H,16,17)
• InChIKey: XUEQQRMECUEOSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)-4-fluorobenzamide
• IUPAC Traditional name: N-(3-chlorophenyl)-4-fluorobenzamide
• Synonyms: N-(3-Chlorophenyl)-4-fluorobenzamide

Database IDs

• CAS Number: 101398-10-1
• PubChem SID: 180685142
• PubChem CID: 531955

CALCULATED PROPERTIES

• Acid pKa: 12.967101
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8118773
• LogD (pH = 7.4): 3.811876
• Log P: 3.8118773
• Molar Refractivity: 66.6127 cm^3
• Polarizability: 24.483479 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%