5-(3,4-difluorophenyl)-2-hydroxybenzoic acid

• ChemBase ID: 167413
• Molecular Formular: C13H8F2O3
• Molecular Mass: 250.1976264
• Monoisotopic Mass: 250.04415056
• SMILES: c1(ccc(cc1C(=O)O)c1ccc(c(c1)F)F)O
• Canonical SMILES: OC(=O)c1cc(ccc1O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C13H8F2O3/c14-10-3-1-8(6-11(10)15)7-2-4-12(16)9(5-7)13(17)18/h1-6,16H,(H,17,18)
• InChIKey: ZVAQJDGJVTVMMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-difluorophenyl)-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-(3,4-difluorophenyl)-2-hydroxybenzoic acid
• Synonyms: 3',4'-Difluoro-4-hydroxy-[1,1'-biphenyl]-3-carboxylic Acid

Database IDs

• CAS Number: 887576-75-2
• PubChem SID: 162261546
• PubChem CID: 29921344

CALCULATED PROPERTIES

• Acid pKa: 2.7025182
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1855692
• LogD (pH = 7.4): 0.40895447
• Log P: 3.9098926
• Molar Refractivity: 60.8641 cm^3
• Polarizability: 23.575241 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D445770

Diflunisal analogue.