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

• ChemBase ID: 292618
• Molecular Formular: C7H3ClF3NO2
• Molecular Mass: 225.5524296
• Monoisotopic Mass: 224.98044068
• SMILES: O=C(O)c1nc(Cl)c(C(F)(F)F)cc1
• Canonical SMILES: OC(=O)c1ccc(c(n1)Cl)C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO2/c8-5-3(7(9,10)11)1-2-4(12-5)6(13)14/h1-2H,(H,13,14)
• InChIKey: PPQPJHRYVXXZTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid
• Synonyms: 6-Chloro-5-(trifluoromethyl)picolinic acid

Database IDs

• CAS Number: 855915-21-8
• MDL Number: MFCD09864691
• PubChem SID: 180678149
• PubChem CID: 70701016

CALCULATED PROPERTIES

• Acid pKa: 3.5788302
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.58489865
• LogD (pH = 7.4): -0.8493736
• Log P: 2.501077
• Molar Refractivity: 42.6251 cm^3
• Polarizability: 15.377485 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%