4-(hydroxymethyl)-N-[3-(trifluoromethyl)phenyl]benzamide

• ChemBase ID: 300695
• Molecular Formular: C15H12F3NO2
• Molecular Mass: 295.2564896
• Monoisotopic Mass: 295.08201329
• SMILES: c1cc(cc(c1)NC(=O)c1ccc(cc1)CO)C(F)(F)F
• Canonical SMILES: OCc1ccc(cc1)C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H12F3NO2/c16-15(17,18)12-2-1-3-13(8-12)19-14(21)11-6-4-10(9-20)5-7-11/h1-8,20H,9H2,(H,19,21)
• InChIKey: FRPNLBYBXSRSPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-N-[3-(trifluoromethyl)phenyl]benzamide
• IUPAC Traditional name: 4-(hydroxymethyl)-N-[3-(trifluoromethyl)phenyl]benzamide
• Synonyms: N-[3-(Trifluoromethyl)phenyl]-4-methoxybenzamide

Database IDs

• CAS Number: 200630-42-8
• MDL Number: MFCD00095749

CALCULATED PROPERTIES

• Acid pKa: 13.54581
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1756294
• LogD (pH = 7.4): 3.1756291
• Log P: 3.1756294
• Molar Refractivity: 74.3811 cm^3
• Polarizability: 26.480505 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• 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-P501A

Product Information

• Purity: 97%