1-(4-fluorophenyl)-3-oxo-1,3-dihydro-2-benzofuran-5-carboxylic acid

• ChemBase ID: 169183
• Molecular Formular: C15H9FO4
• Molecular Mass: 272.2279632
• Monoisotopic Mass: 272.04848699
• SMILES: c1c(ccc2c1C(=O)OC2c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)C1OC(=O)c2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C15H9FO4/c16-10-4-1-8(2-5-10)13-11-6-3-9(14(17)18)7-12(11)15(19)20-13/h1-7,13H,(H,17,18)
• InChIKey: IGEKIFWYHHOBIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-oxo-1,3-dihydro-2-benzofuran-5-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-oxo-1H-2-benzofuran-5-carboxylic acid
• Synonyms: 1-(4-Fluorophenyl)-1,3-dihydro-3-oxo-5-isobenzofurancarboxylic Acid

Database IDs

• CAS Number: 372941-51-0
• PubChem SID: 162263315
• PubChem CID: 9943399

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.4436215
• LogD (pH = 7.4): -0.13370928
• Acid pKa: 3.8345292
• H Acceptors: 3
• Log P: 3.1124752
• Molar Refractivity: 68.3933 cm^3
• Polarizability: 25.667025 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - F595300

An intermediate for the preparation of Citalopram.