2-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide

• ChemBase ID: 301047
• Molecular Formular: C15H12F3NO2
• Molecular Mass: 295.2564896
• Monoisotopic Mass: 295.08201329
• SMILES: COc1ccccc1C(=O)Nc1cccc(c1)C(F)(F)F
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H12F3NO2/c1-21-13-8-3-2-7-12(13)14(20)19-11-6-4-5-10(9-11)15(16,17)18/h2-9H,1H3,(H,19,20)
• InChIKey: ARYKDRYRIBEUBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
• IUPAC Traditional name: 2-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
• Synonyms: N-[3-(Trifluoromethyl)phenyl]-2-methoxybenzamide

Database IDs

• CAS Number: 25331-53-7
• MDL Number: MFCD00700882

CALCULATED PROPERTIES

• Acid pKa: 12.927436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.785308
• LogD (pH = 7.4): 3.7853067
• Log P: 3.785308
• Molar Refractivity: 74.0284 cm^3
• Polarizability: 26.540157 Å^3
• Polar Surface Area: 38.33 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-P501

Product Information

• Purity: 97%