2-fluoro-4-(3-hydroxyphenyl)benzoic acid

• ChemBase ID: 292220
• Molecular Formular: C13H9FO3
• Molecular Mass: 232.2071632
• Monoisotopic Mass: 232.05357237
• SMILES: O=C(c1ccc(c2cccc(O)c2)cc1F)O
• Canonical SMILES: Oc1cccc(c1)c1ccc(c(c1)F)C(=O)O
• InChI: InChI=1S/C13H9FO3/c14-12-7-9(4-5-11(12)13(16)17)8-2-1-3-10(15)6-8/h1-7,15H,(H,16,17)
• InChIKey: CWQSLVSWYGCFOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(3-hydroxyphenyl)benzoic acid
• IUPAC Traditional name: 2-fluoro-4-(3-hydroxyphenyl)benzoic acid
• Synonyms: 3-Fluoro-3'-hydroxy-[1,1'-biphenyl]-4-carboxylic acid

Database IDs

• CAS Number: 1261916-37-3
• MDL Number: MFCD18312930
• PubChem SID: 180677751
• PubChem CID: 53218635

CALCULATED PROPERTIES

• Acid pKa: 3.3058167
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9398368
• LogD (pH = 7.4): -0.30929115
• Log P: 3.1171906
• Molar Refractivity: 60.6477 cm^3
• Polarizability: 23.857866 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%