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

• ChemBase ID: 300959
• Molecular Formular: C14H9ClF3NO
• Molecular Mass: 299.6755696
• Monoisotopic Mass: 299.03247625
• SMILES: c1cc(cc(c1)NC(=O)c1ccc(cc1)Cl)C(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H9ClF3NO/c15-11-6-4-9(5-7-11)13(20)19-12-3-1-2-10(8-12)14(16,17)18/h1-8H,(H,19,20)
• InChIKey: CYGUDVRQWCWLAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide
• IUPAC Traditional name: 4-chloro-N-[3-(trifluoromethyl)phenyl]benzamide
• Synonyms: 4-Chloro-N-[3-(trifluoromethyl)phenyl]benzamide

Database IDs

• CAS Number: 3830-65-7
• MDL Number: MFCD00086052

CALCULATED PROPERTIES

• Acid pKa: 13.202065
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.547024
• LogD (pH = 7.4): 4.5470233
• Log P: 4.547024
• Molar Refractivity: 72.37 cm^3
• Polarizability: 25.943747 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%