5-(4-fluorophenyl)-2-hydroxybenzoic acid

• ChemBase ID: 93935
• Molecular Formular: C13H9FO3
• Molecular Mass: 232.2071632
• Monoisotopic Mass: 232.05357237
• SMILES: Fc1ccc(cc1)c1cc(c(cc1)O)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)c1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C13H9FO3/c14-10-4-1-8(2-5-10)9-3-6-12(15)11(7-9)13(16)17/h1-7,15H,(H,16,17)
• InChIKey: CUXSCHTUWINJSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-(4-fluorophenyl)-2-hydroxybenzoic acid
• Synonyms: 5-(4-Fluorophenyl)-2-hydroxybenzoic acid; 5-(4-Fluorophenyl)salicylic acid; 2-Carboxy-4-(4-fluorophenyl)phenol; 4'-Fluoro-4-hydroxy-[1,1'-biphenyl]-3-carboxylic acid

Database IDs

• CAS Number: 22510-33-4
• MDL Number: MFCD00434466
• PubChem SID: 162080590
• PubChem CID: 2782694

CALCULATED PROPERTIES

• Polarizability: 23.853214 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.703732
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0438896
• LogD (pH = 7.4): 0.26632985
• Log P: 3.7671907
• Molar Refractivity: 60.6477 cm^3

PROPERTIES

Safety Information

• Storage Warning: Irritant