4-cyano-2,6-difluorobenzoic acid

• ChemBase ID: 236443
• Molecular Formular: C8H3F2NO2
• Molecular Mass: 183.1117264
• Monoisotopic Mass: 183.01318478
• SMILES: c1(c(cc(C#N)cc1F)F)C(=O)O
• Canonical SMILES: N#Cc1cc(F)c(c(c1)F)C(=O)O
• InChI: InChI=1S/C8H3F2NO2/c9-5-1-4(3-11)2-6(10)7(5)8(12)13/h1-2H,(H,12,13)
• InChIKey: QJDLXGDIYHMIDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-2,6-difluorobenzoic acid
• IUPAC Traditional name: 4-cyano-2,6-difluorobenzoic acid
• Synonyms: 4-cyano-2,6-difluorobenzoic acid

Database IDs

• CAS Number: 181073-82-5
• MDL Number: MFCD09835199
• PubChem SID: 164292353
• PubChem CID: 44557933

CALCULATED PROPERTIES

• Acid pKa: 1.999453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.441545
• LogD (pH = 7.4): -1.7513356
• Log P: 1.7723287
• Molar Refractivity: 39.4686 cm^3
• Polarizability: 14.140342 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.158

Product Information

• Purity: 95%; 95+%; 97%