2-(4-fluorobenzoyl)benzoic acid

• ChemBase ID: 98394
• Molecular Formular: C14H9FO3
• Molecular Mass: 244.2178632
• Monoisotopic Mass: 244.05357237
• SMILES: O=C(c1ccccc1C(=O)c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H9FO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18)
• InChIKey: FJAZVXUPZQSZKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzoyl)benzoic acid
• IUPAC Traditional name: 2-(4-fluorobenzoyl)benzoic acid
• Synonyms: 2-(4-fluorobenzoyl)benzoic acid; 2-(4-Fluorobenzoyl)benzoic acid; 2-(4-Fluorobenzoyl)benzoic acid; 4-Fluorobenzophenone-2'-carboxylic acid; 2-(4-氟苯酰基)苯甲酸

Database IDs

• CAS Number: 7649-92-5
• EC Number: 231-604-4
• MDL Number: MFCD00002473
• PubChem SID: 162084831; 24848283
• PubChem CID: 82099

CALCULATED PROPERTIES

• Acid pKa: 3.4819186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2238326
• LogD (pH = 7.4): -0.14782318
• Log P: 3.2328837
• Molar Refractivity: 64.1061 cm^3
• Polarizability: 23.98934 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C; 138-140 °C(lit.); 138-140°C
• Hydrophobicity(logP): 2.557

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: FC6H4COC6H4CO2H

DETAILS

Sigma Aldrich - 136476

Packaging
10 g in glass bottle