N-(2,6-difluorophenyl)-4-methylbenzamide

• ChemBase ID: 299401
• Molecular Formular: C14H11F2NO
• Molecular Mass: 247.2400464
• Monoisotopic Mass: 247.08087042
• SMILES: Cc1ccc(cc1)C(=O)Nc1c(cccc1F)F
• Canonical SMILES: O=C(c1ccc(cc1)C)Nc1c(F)cccc1F
• InChI: InChI=1S/C14H11F2NO/c1-9-5-7-10(8-6-9)14(18)17-13-11(15)3-2-4-12(13)16/h2-8H,1H3,(H,17,18)
• InChIKey: NMCKMALCECGFAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-difluorophenyl)-4-methylbenzamide
• IUPAC Traditional name: N-(2,6-difluorophenyl)-4-methylbenzamide
• Synonyms: N-(2,6-Difluorophenyl)-4-methylbenzamide

Database IDs

• CAS Number: 639500-86-0
• PubChem SID: 180684932
• PubChem CID: 16383626

CALCULATED PROPERTIES

• Acid pKa: 11.2773285
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8639553
• LogD (pH = 7.4): 3.8639011
• Log P: 3.863956
• Molar Refractivity: 67.0655 cm^3
• Polarizability: 24.05428 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%