N-(3,5-difluorophenyl)-4-(hydroxymethyl)benzamide

• ChemBase ID: 300896
• Molecular Formular: C14H11F2NO2
• Molecular Mass: 263.2394464
• Monoisotopic Mass: 263.07578504
• SMILES: c1cc(ccc1CO)C(=O)Nc1cc(cc(c1)F)F
• Canonical SMILES: OCc1ccc(cc1)C(=O)Nc1cc(F)cc(c1)F
• InChI: InChI=1S/C14H11F2NO2/c15-11-5-12(16)7-13(6-11)17-14(19)10-3-1-9(8-18)2-4-10/h1-7,18H,8H2,(H,17,19)
• InChIKey: ZRTYTZYBZFKJKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-difluorophenyl)-4-(hydroxymethyl)benzamide
• IUPAC Traditional name: N-(3,5-difluorophenyl)-4-(hydroxymethyl)benzamide
• Synonyms: N-(3,5-Difluorophenyl)-4-methoxybenzamide

Database IDs

• CAS Number: 879593-13-2
• MDL Number: MFCD07081992

CALCULATED PROPERTIES

• Acid pKa: 12.594068
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5831847
• LogD (pH = 7.4): 2.583182
• Log P: 2.5831847
• Molar Refractivity: 68.8402 cm^3
• Polarizability: 24.790482 Å^3
• Polar Surface Area: 49.33 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%