2-hydroxy-5-[2-(trifluoromethyl)phenyl]benzoic acid

• ChemBase ID: 93939
• Molecular Formular: C14H9F3O3
• Molecular Mass: 282.2146696
• Monoisotopic Mass: 282.05037881
• SMILES: Oc1c(cc(cc1)c1c(cccc1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H9F3O3/c15-14(16,17)11-4-2-1-3-9(11)8-5-6-12(18)10(7-8)13(19)20/h1-7,18H,(H,19,20)
• InChIKey: NCKNIKWPHLFUQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-[2-(trifluoromethyl)phenyl]benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-[2-(trifluoromethyl)phenyl]benzoic acid
• Synonyms: 4-Hydroxy-2'-trifluoromethyl-[1,1'-biphenyl]-3-carboxylic acid

Database IDs

• MDL Number: MFCD04039233
• PubChem SID: 162080594
• PubChem CID: 2782699

CALCULATED PROPERTIES

• Acid pKa: 2.6985288
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7746571
• LogD (pH = 7.4): 1.0011463
• Log P: 4.5023375
• Molar Refractivity: 66.405 cm^3
• Polarizability: 25.265284 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant