2-[3-(trifluoromethyl)phenyl]benzoic acid

• ChemBase ID: 93959
• Molecular Formular: C14H9F3O2
• Molecular Mass: 266.2152696
• Monoisotopic Mass: 266.05546419
• SMILES: OC(=O)c1c(cccc1)c1cccc(c1)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccccc1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H9F3O2/c15-14(16,17)10-5-3-4-9(8-10)11-6-1-2-7-12(11)13(18)19/h1-8H,(H,18,19)
• InChIKey: XBWKOWZGGKOHBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenyl]benzoic acid
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenyl]benzoic acid
• Synonyms: 3'-(Trifluoromethyl)-[1,1'-biphenyl]-2-carboxylic acid

Database IDs

• CAS Number: 408367-99-7
• MDL Number: MFCD04039234
• PubChem SID: 162080614
• PubChem CID: 2782715

CALCULATED PROPERTIES

• Acid pKa: 3.6769567
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3348355
• LogD (pH = 7.4): 0.84129196
• Log P: 4.1559024
• Molar Refractivity: 64.4241 cm^3
• Polarizability: 24.595652 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant