4-chloro-2,5-difluoropyridine-3-carboxylic acid

• ChemBase ID: 50862
• Molecular Formular: C6H2ClF2NO2
• Molecular Mass: 193.5353864
• Monoisotopic Mass: 192.97421243
• SMILES: c1(c(c(c(cn1)F)Cl)C(=O)O)F
• Canonical SMILES: Fc1cnc(c(c1Cl)C(=O)O)F
• InChI: InChI=1S/C6H2ClF2NO2/c7-4-2(8)1-10-5(9)3(4)6(11)12/h1H,(H,11,12)
• InChIKey: ZMQHDJALSQTZEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,5-difluoropyridine-3-carboxylic acid
• IUPAC Traditional name: 4-chloro-2,5-difluoropyridine-3-carboxylic acid
• Synonyms: 4-Chloro-2,5-difluoropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09031177
• PubChem SID: 162055625
• PubChem CID: 11310064

CALCULATED PROPERTIES

• Acid pKa: 4.356771
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.52493024
• LogD (pH = 7.4): -1.2244093
• Log P: 1.6965355
• Molar Refractivity: 37.4096 cm^3
• Polarizability: 13.568884 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-88°C

Safety Information

• TSCA Listed: false

Product Information

• Purity: 95%