1-benzofuran-4-carboxylic acid

• ChemBase ID: 797723
• Molecular Formular: C9H6O3
• Molecular Mass: 162.14214
• Monoisotopic Mass: 162.03169405
• SMILES: o1ccc2c(cccc12)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1cco2
• InChI: InChI=1S/C9H6O3/c10-9(11)7-2-1-3-8-6(7)4-5-12-8/h1-5H,(H,10,11)
• InChIKey: WFAPIZKLEVLUMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-4-carboxylic acid
• IUPAC Traditional name: 1-benzofuran-4-carboxylic acid
• Synonyms: Benzofuran-4-carboxylic acid

Database IDs

• CAS Number: 166599-84-4

CALCULATED PROPERTIES

• Acid pKa: 3.5646577
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1394822
• LogD (pH = 7.4): -1.5650966
• Log P: 1.7899522
• Molar Refractivity: 42.1553 cm^3
• Polarizability: 17.0326 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%