5-chloro-2-(trifluoromethyl)pyridine-4-carboxylic acid

• ChemBase ID: 813692
• Molecular Formular: C7H3ClF3NO2
• Molecular Mass: 225.5524296
• Monoisotopic Mass: 224.98044068
• SMILES: OC(=O)c1cc(ncc1Cl)C(F)(F)F
• Canonical SMILES: OC(=O)c1cc(ncc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO2/c8-4-2-12-5(7(9,10)11)1-3(4)6(13)14/h1-2H,(H,13,14)
• InChIKey: FLNMNRMAYBXCCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(trifluoromethyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-2-(trifluoromethyl)pyridine-4-carboxylic acid
• Synonyms: 5-chloro-2-(trifluoromethyl)isonicotinic acid

Database IDs

• CAS Number: 823222-01-1

CALCULATED PROPERTIES

• Acid pKa: 3.4651644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25575963
• LogD (pH = 7.4): -1.1046
• Log P: 2.2808998
• Molar Refractivity: 41.5638 cm^3
• Polarizability: 15.339976 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%