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

• ChemBase ID: 100450
• Molecular Formular: C7H3ClF3NO2
• Molecular Mass: 225.5524296
• Monoisotopic Mass: 224.98044068
• SMILES: n1c(c(ccc1Cl)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1nc(Cl)ccc1C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO2/c8-4-2-1-3(7(9,10)11)5(12-4)6(13)14/h1-2H,(H,13,14)
• InChIKey: RZVKZFMJRHANIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-(trifluoromethyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-chloro-3-(trifluoromethyl)pyridine-2-carboxylic acid
• Synonyms: 6-Chloro-3-(trifluoromethyl)picolinic acid; 6-Chloro-3-(trifluoromethyl)pyridine-2-carboxylic acid 97%; 6-Chloro-3-(trifluoromethyl)pyridine-2-carboxylic acid

Database IDs

• CAS Number: 796090-24-9
• MDL Number: MFCD08235206
• PubChem SID: 162086670
• PubChem CID: 11299091

CALCULATED PROPERTIES

• Acid pKa: 3.2105489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23229025
• LogD (pH = 7.4): -0.94275886
• Log P: 2.501077
• Molar Refractivity: 42.6251 cm^3
• Polarizability: 15.366519 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-110°C

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 95+%; 97%