4-(4-cyano-3-fluorophenyl)benzoic acid

• ChemBase ID: 68290
• Molecular Formular: C14H8FNO2
• Molecular Mass: 241.2172232
• Monoisotopic Mass: 241.05390672
• SMILES: c1(ccc(cc1)C(=O)O)c1cc(c(cc1)C#N)F
• Canonical SMILES: N#Cc1ccc(cc1F)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H8FNO2/c15-13-7-11(5-6-12(13)8-16)9-1-3-10(4-2-9)14(17)18/h1-7H,(H,17,18)
• InChIKey: SVQNQAOEJZCAKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyano-3-fluorophenyl)benzoic acid
• IUPAC Traditional name: 4-(4-cyano-3-fluorophenyl)benzoic acid
• Synonyms: 4'-Cyano-3'-fluorobiphenyl-4-carboxylic acid

Database IDs

• CAS Number: 1260811-82-2
• MDL Number: MFCD13193390
• PubChem SID: 162034022
• PubChem CID: 56763829

CALCULATED PROPERTIES

• Acid pKa: 4.0592294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8241463
• LogD (pH = 7.4): 0.15273386
• Log P: 3.2768521
• Molar Refractivity: 64.3884 cm^3
• Polarizability: 25.07773 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%