4-chloro-5,6-difluoropyridine-3-carboxylic acid

• ChemBase ID: 294475
• Molecular Formular: C6H2ClF2NO2
• Molecular Mass: 193.5353864
• Monoisotopic Mass: 192.97421243
• SMILES: O=C(O)c1cnc(F)c(F)c1Cl
• Canonical SMILES: OC(=O)c1cnc(c(c1Cl)F)F
• InChI: InChI=1S/C6H2ClF2NO2/c7-3-2(6(11)12)1-10-5(9)4(3)8/h1H,(H,11,12)
• InChIKey: SQMYITSFQKNMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5,6-difluoropyridine-3-carboxylic acid
• IUPAC Traditional name: 4-chloro-5,6-difluoropyridine-3-carboxylic acid
• Synonyms: 4-Chloro-5,6-difluoronicotinic acid

Database IDs

• CAS Number: 851386-32-8
• MDL Number: MFCD09031172
• PubChem SID: 180680006
• PubChem CID: 11240978

CALCULATED PROPERTIES

• Acid pKa: 3.6005752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19826728
• LogD (pH = 7.4): -1.6463032
• Log P: 1.6965355
• Molar Refractivity: 37.4096 cm^3
• Polarizability: 13.565119 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%