1-benzofuran-7-carboxylic acid

• ChemBase ID: 101548
• Molecular Formular: C9H6O3
• Molecular Mass: 162.14214
• Monoisotopic Mass: 162.03169405
• SMILES: c1(c2occc2ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1occ2
• InChI: InChI=1S/C9H6O3/c10-9(11)7-3-1-2-6-4-5-12-8(6)7/h1-5H,(H,10,11)
• InChIKey: QMHILIQFOBNARN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-7-carboxylic acid
• IUPAC Traditional name: 1-benzofuran-7-carboxylic acid
• Synonyms: benzo[b]furan-7-carboxylic acid

Database IDs

• CAS Number: 90484-22-3
• MDL Number: MFCD10000617
• PubChem SID: 162089166
• PubChem CID: 13307983

CALCULATED PROPERTIES

• Acid pKa: 3.2091467
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4787484
• LogD (pH = 7.4): -1.6538687
• Log P: 1.7899522
• Molar Refractivity: 42.1553 cm^3
• Polarizability: 17.033396 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%