3-(3-cyanophenyl)-4-fluorobenzoic acid

• ChemBase ID: 292240
• Molecular Formular: C14H8FNO2
• Molecular Mass: 241.2172232
• Monoisotopic Mass: 241.05390672
• SMILES: O=C(c1cc(c2cccc(C#N)c2)c(F)cc1)O
• Canonical SMILES: N#Cc1cccc(c1)c1cc(ccc1F)C(=O)O
• InChI: InChI=1S/C14H8FNO2/c15-13-5-4-11(14(17)18)7-12(13)10-3-1-2-9(6-10)8-16/h1-7H,(H,17,18)
• InChIKey: SHAXFUGKVKKRTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-cyanophenyl)-4-fluorobenzoic acid
• IUPAC Traditional name: 3-(3-cyanophenyl)-4-fluorobenzoic acid
• Synonyms: 3'-Cyano-6-fluoro-[1,1'-biphenyl]-3-carboxylic acid

Database IDs

• CAS Number: 1261977-67-6
• MDL Number: MFCD18319125
• PubChem SID: 180677771
• PubChem CID: 53225055

CALCULATED PROPERTIES

• Acid pKa: 4.156903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9172977
• LogD (pH = 7.4): 0.21454
• Log P: 3.2768521
• Molar Refractivity: 64.3884 cm^3
• Polarizability: 25.07992 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%