2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl chloride

• ChemBase ID: 98393
• Molecular Formular: C8H5ClF3NO
• Molecular Mass: 223.5796096
• Monoisotopic Mass: 223.00117613
• SMILES: n1c(c(ccc1C(F)(F)F)C(=O)Cl)C
• Canonical SMILES: ClC(=O)c1ccc(nc1C)C(F)(F)F
• InChI: InChI=1S/C8H5ClF3NO/c1-4-5(7(9)14)2-3-6(13-4)8(10,11)12/h2-3H,1H3
• InChIKey: NXGBKYDPTQMSFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl chloride
• IUPAC Traditional name: 2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl chloride
• Synonyms: 2-Methyl-6-(trifluoromethyl)pyridine-3-carbonyl chloride; 3-(Chlorocarbonyl)-2-methyl-6-(trifluoromethyl)pyridine; 2-Methyl-6-(trifluoromethyl)nicotinoyl chloride

Database IDs

• CAS Number: 261635-98-7
• MDL Number: MFCD02091398
• PubChem SID: 162084830
• PubChem CID: 2775675

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3415475
• LogD (pH = 7.4): 2.3415549
• Log P: 2.3415549
• Molar Refractivity: 45.209 cm^3
• Polarizability: 16.402117 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Harmful/Store under Argon/Keep Cold