4-(4-cyano-3-hydroxyphenyl)-2-fluorobenzoic acid

• ChemBase ID: 292234
• Molecular Formular: C14H8FNO3
• Molecular Mass: 257.2166232
• Monoisotopic Mass: 257.04882134
• SMILES: O=C(c1ccc(c2ccc(C#N)c(O)c2)cc1F)O
• Canonical SMILES: N#Cc1ccc(cc1O)c1ccc(c(c1)F)C(=O)O
• InChI: InChI=1S/C14H8FNO3/c15-12-5-8(3-4-11(12)14(18)19)9-1-2-10(7-16)13(17)6-9/h1-6,17H,(H,18,19)
• InChIKey: FUQIYGVUFPSIRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1261964-35-5
• MDL Number: MFCD18314421
• PubChem SID: 180677765
• PubChem CID: 53220096

CALCULATED PROPERTIES

• Acid pKa: 3.3033352
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7919141
• LogD (pH = 7.4): -0.56927127
• Log P: 2.9732869
• Molar Refractivity: 66.3693 cm^3
• Polarizability: 25.70531 Å^3
• Polar Surface Area: 81.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%