5-fluoro-1-benzofuran-2-carboxylic acid

• ChemBase ID: 114901
• Molecular Formular: C9H5FO3
• Molecular Mass: 180.1326032
• Monoisotopic Mass: 180.02227224
• SMILES: c1(oc2c(c1)cc(cc2)F)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)cc(o2)C(=O)O
• InChI: InChI=1S/C9H5FO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
• InChIKey: HITUZQPFDWNUHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5-fluoro-1-benzofuran-2-carboxylic acid
• Synonyms: 5-Fluoro-1-benzofuran-2-carboxylic acid

Database IDs

• CAS Number: 89197-62-6
• MDL Number: MFCD09038172
• PubChem SID: 162099835
• PubChem CID: 10986872

CALCULATED PROPERTIES

• Acid pKa: 3.101875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5162381
• LogD (pH = 7.4): -1.6085185
• Log P: 1.8526552
• Molar Refractivity: 42.2492 cm^3
• Polarizability: 16.759207 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 265°C
• Partition Coefficient: 1.738
• Hydrophobicity(logP): 2.661

Product Information

• Purity: 95%; 95+%