4-fluoro-N-(2-methylphenyl)benzamide

• ChemBase ID: 299618
• Molecular Formular: C14H12FNO
• Molecular Mass: 229.2495832
• Monoisotopic Mass: 229.09029223
• SMILES: Cc1ccccc1NC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C14H12FNO/c1-10-4-2-3-5-13(10)16-14(17)11-6-8-12(15)9-7-11/h2-9H,1H3,(H,16,17)
• InChIKey: DLMPAJQXLYSWKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(2-methylphenyl)benzamide
• IUPAC Traditional name: 4-fluoro-N-(2-methylphenyl)benzamide
• Synonyms: 4-Fluoro-N-(o-tolyl)benzamide; 4-Fluoro-N-(2-methylphenyl)benzamide

Database IDs

• CAS Number: 399-03-1
• PubChem SID: 180685149
• PubChem CID: 669232

CALCULATED PROPERTIES

• Acid pKa: 13.611434
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7212539
• LogD (pH = 7.4): 3.7212536
• Log P: 3.7212539
• Molar Refractivity: 66.8491 cm^3
• Polarizability: 24.349173 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
• 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%