4-(3-fluorophenyl)benzoic acid

• ChemBase ID: 94036
• Molecular Formular: C13H9FO2
• Molecular Mass: 216.2077632
• Monoisotopic Mass: 216.05865775
• SMILES: O=C(c1ccc(cc1)c1cccc(c1)F)O
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H9FO2/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(15)16/h1-8H,(H,15,16)
• InChIKey: SJIIGBFXZWSXJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluorophenyl)benzoic acid
• IUPAC Traditional name: 4-(3-fluorophenyl)benzoic acid
• Synonyms: 3′-Fluorobiphenyl-4-carboxylic acid; 3'-Fluoro[1,1'-biphenyl]-4-carboxylic acid; 3'-fluorobiphenyl-4-carboxylic acid

Database IDs

• CAS Number: 1841-58-3
• MDL Number: MFCD03424609
• PubChem SID: 162080691
• PubChem CID: 2782686

CALCULATED PROPERTIES

• Acid pKa: 4.061099
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.969839
• LogD (pH = 7.4): 0.29777247
• Log P: 3.420756
• Molar Refractivity: 58.6668 cm^3
• Polarizability: 23.2428 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: 98%
• Empirical Formula (Hill Notation): C13H9FO2

DETAILS

Sigma Aldrich - CBR00521

Other Notes
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