4-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid

• ChemBase ID: 814820
• Molecular Formular: C7H3ClF3NO2
• Molecular Mass: 225.5524296
• Monoisotopic Mass: 224.98044068
• SMILES: OC(=O)c1c(cc(nc1)C(F)(F)F)Cl
• Canonical SMILES: OC(=O)c1cnc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO2/c8-4-1-5(7(9,10)11)12-2-3(4)6(13)14/h1-2H,(H,13,14)
• InChIKey: CIGVUOHSGVRSIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 4-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 4-chloro-6-(trifluoromethyl)nicotinic acid

Database IDs

• CAS Number: 1060810-66-3

CALCULATED PROPERTIES

• Acid pKa: 3.5996716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38517988
• LogD (pH = 7.4): -1.0622705
• Log P: 2.2808998
• Molar Refractivity: 41.5638 cm^3
• Polarizability: 15.331479 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%