2-{[3-(trifluoromethyl)phenyl]carbamoyl}benzoic acid

• ChemBase ID: 299455
• Molecular Formular: C15H10F3NO3
• Molecular Mass: 309.2400096
• Monoisotopic Mass: 309.06127785
• SMILES: c1ccc(c(c1)C(=O)Nc1cccc(c1)C(F)(F)F)C(=O)O
• Canonical SMILES: O=C(c1ccccc1C(=O)O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H10F3NO3/c16-15(17,18)9-4-3-5-10(8-9)19-13(20)11-6-1-2-7-12(11)14(21)22/h1-8H,(H,19,20)(H,21,22)
• InChIKey: FFMRPOSNJLCIBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(trifluoromethyl)phenyl]carbamoyl}benzoic acid
• IUPAC Traditional name: 2-{[3-(trifluoromethyl)phenyl]carbamoyl}benzoic acid
• Synonyms: 3'-(Trifluoromethyl)phthalanilic acid; 2-[3-(Trifluoromethyl)phenylcarbamoyl]benzoic acid

Database IDs

• CAS Number: 16053-36-4
• MDL Number: MFCD00028153
• PubChem SID: 180684986
• PubChem CID: 99467

CALCULATED PROPERTIES

• Acid pKa: 2.910296
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0569695
• LogD (pH = 7.4): 0.116241954
• Log P: 3.600562
• Molar Refractivity: 74.8214 cm^3
• Polarizability: 26.465517 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: TH8760000
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%