2-chloro-6-(trifluoromethoxy)pyridine-3-carboxylic acid

• ChemBase ID: 797148
• Molecular Formular: C7H3ClF3NO3
• Molecular Mass: 241.5518296
• Monoisotopic Mass: 240.9753553
• SMILES: OC(=O)c1ccc(nc1Cl)OC(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(nc1Cl)OC(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO3/c8-5-3(6(13)14)1-2-4(12-5)15-7(9,10)11/h1-2H,(H,13,14)
• InChIKey: PKESEAIWVBVHEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(trifluoromethoxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-chloro-6-(trifluoromethoxy)pyridine-3-carboxylic acid
• Synonyms: 2-Chloro-6-(trifluoroMethoxy)nicotinic acid

Database IDs

• CAS Number: 1221172-04-8

CALCULATED PROPERTIES

• Acid pKa: 3.6419675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4080911
• LogD (pH = 7.4): -0.06498259
• Log P: 3.2629473
• Molar Refractivity: 40.4072 cm^3
• Polarizability: 16.199642 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%