4-(2-fluorophenyl)benzoic acid

• ChemBase ID: 96538
• Molecular Formular: C13H9FO2
• Molecular Mass: 216.2077632
• Monoisotopic Mass: 216.05865775
• SMILES: O=C(c1ccc(cc1)c1ccccc1F)O
• Canonical SMILES: Fc1ccccc1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H9FO2/c14-12-4-2-1-3-11(12)9-5-7-10(8-6-9)13(15)16/h1-8H,(H,15,16)
• InChIKey: SLKZDWAZOKIEEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorophenyl)benzoic acid
• IUPAC Traditional name: 4-(2-fluorophenyl)benzoic acid
• Synonyms: 2'-Fluorobiphenyl-4-carboxylic acid; 2'-fluorobiphenyl-4-carboxylic acid; 2'-fluoro[1,1'-biphenyl]-4-carboxylic acid

Database IDs

• CAS Number: 365-12-8
• MDL Number: MFCD00278732
• PubChem SID: 162083187
• PubChem CID: 715022

CALCULATED PROPERTIES

• Acid pKa: 3.9956737
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9071201
• LogD (pH = 7.4): 0.25920972
• Log P: 3.420756
• Molar Refractivity: 58.6668 cm^3
• Polarizability: 23.24699 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230-232°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%