2-fluoro-4-(thiophen-2-yl)benzoic acid

• ChemBase ID: 257116
• Molecular Formular: C11H7FO2S
• Molecular Mass: 222.2354832
• Monoisotopic Mass: 222.01507868
• SMILES: c1(c(cc(c2sccc2)cc1)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1F)c1cccs1
• InChI: InChI=1S/C11H7FO2S/c12-9-6-7(10-2-1-5-15-10)3-4-8(9)11(13)14/h1-6H,(H,13,14)
• InChIKey: OCVGEXOQIJBJIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(thiophen-2-yl)benzoic acid
• IUPAC Traditional name: 2-fluoro-4-(thiophen-2-yl)benzoic acid
• Synonyms: 2-fluoro-4-thien-2-ylbenzoic acid

Database IDs

• MDL Number: MFCD09042180
• PubChem SID: 164313026
• PubChem CID: 16768534

CALCULATED PROPERTIES

• Acid pKa: 3.2140408
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9338107
• LogD (pH = 7.4): -0.24503604
• Log P: 3.197904
• Molar Refractivity: 55.5567 cm^3
• Polarizability: 21.932335 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 3.521

Product Information

• Purity: 95%