4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

• ChemBase ID: 43543
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)O
• Canonical SMILES: O=C1CCCc2c1c(co2)C(=O)O
• InChI: InChI=1S/C9H8O4/c10-6-2-1-3-7-8(6)5(4-13-7)9(11)12/h4H,1-3H2,(H,11,12)
• InChIKey: FABBWECRHZNMDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
• IUPAC Traditional name: 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid
• Synonyms: 4-Oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid; 4-Oxo-4,5,6,7-tetrahydrobenzo[b]furan-3-carboxylic acid; 4-Oxo-4,5,6,7-tetrahydrobenzofuran-3-carboxylic acid

Database IDs

• CAS Number: 56671-28-4
• MDL Number: MFCD00052170
• PubChem SID: 162048306
• PubChem CID: 713937

CALCULATED PROPERTIES

• Acid pKa: 5.2178755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37868285
• LogD (pH = 7.4): -1.3228315
• Log P: 0.8430468
• Molar Refractivity: 44.1278 cm^3
• Polarizability: 16.3451 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 142 °C; 141-142°C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%