6-fluoro-3-oxo-2,3-dihydro-1H-indene-1-carboxylic acid

• ChemBase ID: 291706
• Molecular Formular: C10H7FO3
• Molecular Mass: 194.1591832
• Monoisotopic Mass: 194.0379223
• SMILES: O=C(C1CC(=O)c2c1cc(F)cc2)O
• Canonical SMILES: OC(=O)C1CC(=O)c2c1cc(F)cc2
• InChI: InChI=1S/C10H7FO3/c11-5-1-2-6-7(3-5)8(10(13)14)4-9(6)12/h1-3,8H,4H2,(H,13,14)
• InChIKey: WOEHSWBGFFNHSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3-oxo-2,3-dihydro-1H-indene-1-carboxylic acid
• IUPAC Traditional name: 6-fluoro-3-oxo-1,2-dihydroindene-1-carboxylic acid
• Synonyms: 6-Fluoro-3-oxo-2,3-dihydro-1H-indene-1-carboxylic acid

Database IDs

• CAS Number: 869722-94-1
• MDL Number: MFCD11219827
• PubChem SID: 180677237
• PubChem CID: 25023573

CALCULATED PROPERTIES

• Acid pKa: 3.3414288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9414676
• LogD (pH = 7.4): -2.2149882
• Log P: 1.2020024
• Molar Refractivity: 46.182 cm^3
• Polarizability: 17.317308 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%