4-(4-cyanophenyl)-2-fluorobenzoic acid

• ChemBase ID: 292224
• Molecular Formular: C14H8FNO2
• Molecular Mass: 241.2172232
• Monoisotopic Mass: 241.05390672
• SMILES: O=C(c1ccc(c2ccc(C#N)cc2)cc1F)O
• Canonical SMILES: N#Cc1ccc(cc1)c1ccc(c(c1)F)C(=O)O
• InChI: InChI=1S/C14H8FNO2/c15-13-7-11(5-6-12(13)14(17)18)10-3-1-9(8-16)2-4-10/h1-7H,(H,17,18)
• InChIKey: INJWSOQZWSRXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyanophenyl)-2-fluorobenzoic acid
• IUPAC Traditional name: 4-(4-cyanophenyl)-2-fluorobenzoic acid
• Synonyms: 4'-Cyano-3-fluoro-[1,1'-biphenyl]-4-carboxylic acid

Database IDs

• CAS Number: 1261929-01-4
• MDL Number: MFCD18319152
• PubChem SID: 180677755
• PubChem CID: 53225082

CALCULATED PROPERTIES

• Acid pKa: 3.3118725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1052699
• LogD (pH = 7.4): -0.14670691
• Log P: 3.2768521
• Molar Refractivity: 64.3884 cm^3
• Polarizability: 25.0779 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%