5-cyano-2-(4-fluorobenzoyl)benzoic acid

• ChemBase ID: 165097
• Molecular Formular: C15H8FNO3
• Molecular Mass: 269.2273232
• Monoisotopic Mass: 269.04882134
• SMILES: c1cc(ccc1C(=O)c1ccc(cc1C(=O)O)C#N)F
• Canonical SMILES: N#Cc1ccc(c(c1)C(=O)O)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H8FNO3/c16-11-4-2-10(3-5-11)14(18)12-6-1-9(8-17)7-13(12)15(19)20/h1-7H,(H,19,20)
• InChIKey: CXSSLYRYEOIJJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyano-2-(4-fluorobenzoyl)benzoic acid
• IUPAC Traditional name: 5-cyano-2-(4-fluorobenzoyl)benzoic acid
• Synonyms: 5-Cyano-2-(4-fluorobenzoyl)benzoic Acid

Database IDs

• CAS Number: 411221-51-7
• PubChem SID: 162259230
• PubChem CID: 29976513

CALCULATED PROPERTIES

• Acid pKa: 3.256896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86530083
• LogD (pH = 7.4): -0.34589964
• Log P: 3.08898
• Molar Refractivity: 69.8277 cm^3
• Polarizability: 25.843859 Å^3
• Polar Surface Area: 78.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - C981200

An intermediate for the preparation of Citalopram.