3-fluoro-5-(2-hydroxyphenyl)benzoic acid

• ChemBase ID: 292207
• Molecular Formular: C13H9FO3
• Molecular Mass: 232.2071632
• Monoisotopic Mass: 232.05357237
• SMILES: O=C(c1cc(c2ccccc2O)cc(F)c1)O
• Canonical SMILES: Fc1cc(cc(c1)c1ccccc1O)C(=O)O
• InChI: InChI=1S/C13H9FO3/c14-10-6-8(5-9(7-10)13(16)17)11-3-1-2-4-12(11)15/h1-7,15H,(H,16,17)
• InChIKey: KNAHNYJQQNDRAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-(2-hydroxyphenyl)benzoic acid
• IUPAC Traditional name: 3-fluoro-5-(2-hydroxyphenyl)benzoic acid
• Synonyms: 5-Fluoro-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid

Database IDs

• CAS Number: 1261958-14-8
• MDL Number: MFCD18312927
• PubChem SID: 180677738
• PubChem CID: 53218631

CALCULATED PROPERTIES

• Acid pKa: 3.6708467
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2901914
• LogD (pH = 7.4): -0.20226943
• Log P: 3.1171906
• Molar Refractivity: 60.6477 cm^3
• Polarizability: 23.858717 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%