7-fluoro-1-benzofuran-2-carboxylic acid

• ChemBase ID: 280800
• Molecular Formular: C9H5FO3
• Molecular Mass: 180.1326032
• Monoisotopic Mass: 180.02227224
• SMILES: c1(oc2c(c1)cccc2F)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(o1)c(F)ccc2
• InChI: InChI=1S/C9H5FO3/c10-6-3-1-2-5-4-7(9(11)12)13-8(5)6/h1-4H,(H,11,12)
• InChIKey: HHCPFHBJPUWLOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 7-fluoro-1-benzofuran-2-carboxylic acid
• Synonyms: 7-fluoro-1-benzofuran-2-carboxylic acid

Database IDs

• CAS Number: 385808-59-3
• MDL Number: MFCD11618705
• PubChem SID: 180666331
• PubChem CID: 22244304

CALCULATED PROPERTIES

• Acid pKa: 3.118836
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.50049233
• LogD (pH = 7.4): -1.606009
• Log P: 1.8526552
• Molar Refractivity: 42.2492 cm^3
• Polarizability: 16.764353 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 2.661

Product Information

• Purity: 95%