2-chloro-N-[4-(trifluoromethyl)phenyl]benzamide

• ChemBase ID: 301065
• Molecular Formular: C14H9ClF3NO
• Molecular Mass: 299.6755696
• Monoisotopic Mass: 299.03247625
• SMILES: c1ccc(c(c1)C(=O)Nc1ccc(cc1)C(F)(F)F)Cl
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H9ClF3NO/c15-12-4-2-1-3-11(12)13(20)19-10-7-5-9(6-8-10)14(16,17)18/h1-8H,(H,19,20)
• InChIKey: QZHFACQDPCASSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(trifluoromethyl)phenyl]benzamide
• IUPAC Traditional name: 2-chloro-N-[4-(trifluoromethyl)phenyl]benzamide
• Synonyms: 2-Chloro-N-[4-(trifluoromethyl)phenyl]benzamide

Database IDs

• CAS Number: 3873-79-8
• MDL Number: MFCD02258770

CALCULATED PROPERTIES

• Acid pKa: 13.126703
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.547024
• LogD (pH = 7.4): 4.547023
• Log P: 4.547024
• Molar Refractivity: 72.37 cm^3
• Polarizability: 25.956255 Å^3
• Polar Surface Area: 29.1 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%