N-(2,5-difluorophenyl)-3-methylbenzamide

• ChemBase ID: 301090
• Molecular Formular: C14H11F2NO
• Molecular Mass: 247.2400464
• Monoisotopic Mass: 247.08087042
• SMILES: Cc1cccc(c1)C(=O)Nc1cc(ccc1F)F
• Canonical SMILES: Cc1cccc(c1)C(=O)Nc1cc(F)ccc1F
• InChI: InChI=1S/C14H11F2NO/c1-9-3-2-4-10(7-9)14(18)17-13-8-11(15)5-6-12(13)16/h2-8H,1H3,(H,17,18)
• InChIKey: CJTYFWZUKHHIIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-difluorophenyl)-3-methylbenzamide
• IUPAC Traditional name: N-(2,5-difluorophenyl)-3-methylbenzamide
• Synonyms: N-(2,5-Difluorophenyl)-3-methylbenzamide

Database IDs

• CAS Number: 1002813-62-8
• MDL Number: MFCD07264993

CALCULATED PROPERTIES

• Acid pKa: 11.96263
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8639557
• LogD (pH = 7.4): 3.8639445
• Log P: 3.863956
• Molar Refractivity: 67.0655 cm^3
• Polarizability: 24.054167 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%