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

• ChemBase ID: 299924
• Molecular Formular: C14H9BrF3NO
• Molecular Mass: 344.1265696
• Monoisotopic Mass: 342.98196057
• SMILES: c1cc(cc(c1)NC(=O)c1ccc(cc1)Br)C(F)(F)F
• Canonical SMILES: Brc1ccc(cc1)C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H9BrF3NO/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: URMINAWTHPPDQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56661-32-6
• MDL Number: MFCD00421306
• PubChem SID: 180685455
• PubChem CID: 788568

CALCULATED PROPERTIES

• Acid pKa: 13.313966
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.711732
• LogD (pH = 7.4): 4.7117314
• Log P: 4.711732
• Molar Refractivity: 75.188 cm^3
• Polarizability: 26.995567 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%