2-chloro-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase ID: 10053
• Molecular Formular: C7H4ClF3N2O
• Molecular Mass: 224.5676696
• Monoisotopic Mass: 223.9964251
• SMILES: c1c(nc(c(c1)C(=O)N)Cl)C(F)(F)F
• Canonical SMILES: NC(=O)c1ccc(nc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H4ClF3N2O/c8-5-3(6(12)14)1-2-4(13-5)7(9,10)11/h1-2H,(H2,12,14)
• InChIKey: JBTBDGVGPLLRLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-6-(trifluoromethyl)pyridine-3-carboxamide
• Synonyms: 2-Chloro-6-(trifluoromethyl)nicotinamide; 2-Chloro-6-(trifluoromethyl)nicotinamide 98%

Database IDs

• CAS Number: 386704-05-8
• MDL Number: MFCD01862659
• PubChem SID: 160973360
• PubChem CID: 2778438

CALCULATED PROPERTIES

• Acid pKa: 12.030234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6941345
• LogD (pH = 7.4): 1.6941434
• Log P: 1.6941344
• Molar Refractivity: 44.4473 cm^3
• Polarizability: 15.793856 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-200°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 98%