5-(3-fluorophenyl)-2-hydroxybenzoic acid

• ChemBase ID: 93933
• Molecular Formular: C13H9FO3
• Molecular Mass: 232.2071632
• Monoisotopic Mass: 232.05357237
• SMILES: Oc1c(cc(cc1)c1cccc(c1)F)C(=O)O
• Canonical SMILES: Fc1cccc(c1)c1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C13H9FO3/c14-10-3-1-2-8(6-10)9-4-5-12(15)11(7-9)13(16)17/h1-7,15H,(H,16,17)
• InChIKey: IGUSMAQARLWHHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04039228
• PubChem SID: 162080588
• PubChem CID: 2782693

CALCULATED PROPERTIES

• Acid pKa: 2.702216
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0426128
• LogD (pH = 7.4): 0.2662333
• Log P: 3.7671907
• Molar Refractivity: 60.6477 cm^3
• Polarizability: 23.855625 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant