1-benzofuran-5-carboxylic acid

• ChemBase ID: 80538
• Molecular Formular: C9H6O3
• Molecular Mass: 162.14214
• Monoisotopic Mass: 162.03169405
• SMILES: o1c2c(cc(cc2)C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)cco2
• InChI: InChI=1S/C9H6O3/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-5H,(H,10,11)
• InChIKey: GTWXSZIQNTUNKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-5-carboxylic acid
• IUPAC Traditional name: 1-benzofuran-5-carboxylic acid
• Synonyms: 1-benzofuran-5-carboxylic acid; Benzofuran-5-carboxylic acid

Database IDs

• CAS Number: 90721-27-0
• MDL Number: MFCD01006742
• PubChem SID: 162067658
• PubChem CID: 595656

CALCULATED PROPERTIES

• Acid pKa: 3.956497
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23866156
• LogD (pH = 7.4): -1.3935361
• Log P: 1.7899522
• Molar Refractivity: 42.1553 cm^3
• Polarizability: 17.028156 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%