1-oxo-1,3-dihydro-2-benzofuran-5-carboxylic acid

• ChemBase ID: 75441
• Molecular Formular: C9H6O4
• Molecular Mass: 178.14154
• Monoisotopic Mass: 178.02660867
• SMILES: O1C(=O)c2ccc(cc2C1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)COC2=O
• InChI: InChI=1S/C9H6O4/c10-8(11)5-1-2-7-6(3-5)4-13-9(7)12/h1-3H,4H2,(H,10,11)
• InChIKey: QTWUWCFGWYYRRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-1,3-dihydro-2-benzofuran-5-carboxylic acid
• IUPAC Traditional name: 1-oxo-3H-2-benzofuran-5-carboxylic acid
• Synonyms: 1,3-Dihydro-1-oxoisobenzofuran-5-carboxylic acid; 1,3-Dihydro-1-oxo-2-benzofuran-5-carboxylic acid; 5-Carboxyphthalide 97%

Database IDs

• MDL Number: MFCD04117971
• PubChem SID: 162040359
• PubChem CID: 78517

CALCULATED PROPERTIES

• Acid pKa: 3.5613499
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.74708897
• LogD (pH = 7.4): -2.1706069
• Log P: 1.185533
• Molar Refractivity: 43.8941 cm^3
• Polarizability: 16.427046 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant