3-(2-fluorophenyl)benzoic acid

• ChemBase ID: 93923
• Molecular Formular: C13H9FO2
• Molecular Mass: 216.2077632
• Monoisotopic Mass: 216.05865775
• SMILES: Fc1c(cccc1)c1cc(ccc1)C(=O)O
• Canonical SMILES: Fc1ccccc1c1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H9FO2/c14-12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(15)16/h1-8H,(H,15,16)
• InChIKey: KJRAPRROUUCCPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)benzoic acid
• IUPAC Traditional name: 3-(2-fluorophenyl)benzoic acid
• Synonyms: 2′-Fluorobiphenyl-3-carboxylic acid; 3-(2-Fluorophenyl)benzaldehyde; 2'-Fluoro-[1,1'-biphenyl]-3-carboxylic acid; 2'-fluorobiphenyl-3-carboxylic acid

Database IDs

• CAS Number: 103978-23-0
• MDL Number: MFCD03424610
• PubChem SID: 162080578
• PubChem CID: 2782683

CALCULATED PROPERTIES

• Acid pKa: 3.9849784
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8968471
• LogD (pH = 7.4): 0.25313354
• Log P: 3.420756
• Molar Refractivity: 58.6668 cm^3
• Polarizability: 23.246262 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H9FO2

DETAILS

Sigma Aldrich - CBR00345

Other Notes
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Legal Information
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