3-oxo-2,3-dihydro-1H-indene-4-carboxylic acid

• ChemBase ID: 176018
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: c1ccc2c(c1C(=O)O)C(=O)CC2
• Canonical SMILES: OC(=O)c1cccc2c1C(=O)CC2
• InChI: InChI=1S/C10H8O3/c11-8-5-4-6-2-1-3-7(9(6)8)10(12)13/h1-3H,4-5H2,(H,12,13)
• InChIKey: PHXDJUCKRPYDTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-2,3-dihydro-1H-indene-4-carboxylic acid
• IUPAC Traditional name: 3-oxo-1,2-dihydroindene-4-carboxylic acid
• Synonyms: 2,3-Dihydro-3-oxo-indene-4-carboxylic Acid; 3-Oxo-4-indancarboxylic Acid; 3-Oxoindan-4-carboxylic Acid

Database IDs

• CAS Number: 71005-12-4
• PubChem SID: 164231928
• PubChem CID: 12676392

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.0885105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.06942682
• LogD (pH = 7.4): -1.611987
• Log P: 1.494139
• Molar Refractivity: 46.9819 cm^3
• Polarizability: 17.525671 Å^3
• Polar Surface Area: 54.37 Å^2

DETAILS

Toronto Research Chemicals - O857000

An organic pollutant producted during the ozonation of acenaphthylene, a constituent of coal tar.

REFERENCES

• Chen, P., et al.: Environ. Sci. Technol., 13, 451 (1979)