2-oxo-2,3-dihydro-1-benzofuran-4-carboxylic acid

• ChemBase ID: 797720
• Molecular Formular: C9H6O4
• Molecular Mass: 178.14154
• Monoisotopic Mass: 178.02660867
• SMILES: O1C(=O)Cc2c(cccc12)C(=O)O
• Canonical SMILES: O=C1Cc2c(O1)cccc2C(=O)O
• InChI: InChI=1S/C9H6O4/c10-8-4-6-5(9(11)12)2-1-3-7(6)13-8/h1-3H,4H2,(H,11,12)
• InChIKey: RXDQOFCNVUIVEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2,3-dihydro-1-benzofuran-4-carboxylic acid
• IUPAC Traditional name: 2-oxo-3H-1-benzofuran-4-carboxylic acid
• Synonyms: 2-Oxo-2,3-dihydro-benzofuran-4-carboxylic acid

Database IDs

• CAS Number: 199122-01-5

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.2505488
• Log P: 1.0991837
• Molar Refractivity: 43.1105 cm^3
• Polarizability: 16.435772 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.580839
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8146542

PROPERTIES

Product Information

• Purity: 97%