4-(4-fluorobenzoyl)benzene-1,3-dicarboxylic acid

• ChemBase ID: 169090
• Molecular Formular: C15H9FO5
• Molecular Mass: 288.2273632
• Monoisotopic Mass: 288.04340161
• SMILES: c1cc(ccc1C(=O)c1ccc(cc1C(=O)O)C(=O)O)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)c1ccc(cc1C(=O)O)C(=O)O
• InChI: InChI=1S/C15H9FO5/c16-10-4-1-8(2-5-10)13(17)11-6-3-9(14(18)19)7-12(11)15(20)21/h1-7H,(H,18,19)(H,20,21)
• InChIKey: JVUHTPARUDQETP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorobenzoyl)benzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 4-(4-fluorobenzoyl)benzene-1,3-dicarboxylic acid
• Synonyms: 4-(4-Fluorobenzoyl)-1,3-benzenedicarboxylic Acid; 4-(p-Fluorobenzoyl)isophthalic Acid; 4-(4-Fluorobenzoyl)isophthalic Acid

Database IDs

• CAS Number: 1645-24-5
• PubChem SID: 162263222
• PubChem CID: 9835586

CALCULATED PROPERTIES

• Acid pKa: 3.053448
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1163049
• LogD (pH = 7.4): -3.8106778
• Log P: 2.8904667
• Molar Refractivity: 71.3623 cm^3
• Polarizability: 26.423185 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - F588465

An intermediate for the preparation of Citalopram.