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

• ChemBase ID: 815884
• Molecular Formular: C7H3ClF3NO2
• Molecular Mass: 225.5524296
• Monoisotopic Mass: 224.98044068
• SMILES: OC(=O)c1cc(cc(n1)Cl)C(F)(F)F
• Canonical SMILES: Clc1nc(cc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C7H3ClF3NO2/c8-5-2-3(7(9,10)11)1-4(12-5)6(13)14/h1-2H,(H,13,14)
• InChIKey: TVUNLKOAOAHOBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid
• Synonyms: 6-CHLORO-4-(TRIFLUOROMETHYL)PICOLINIC ACID

Database IDs

• CAS Number: 823222-00-0

CALCULATED PROPERTIES

• Acid pKa: 3.5364964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54240656
• LogD (pH = 7.4): -0.8637696
• Log P: 2.501077
• Molar Refractivity: 42.6251 cm^3
• Polarizability: 15.366268 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%