6-methyl-2,3-bis(trifluoromethyl)pyridine

• ChemBase ID: 32052
• Molecular Formular: C8H5F6N
• Molecular Mass: 229.1224192
• Monoisotopic Mass: 229.03261849
• SMILES: c1(c(ccc(n1)C)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1nc(C)ccc1C(F)(F)F)(F)F
• InChI: InChI=1S/C8H5F6N/c1-4-2-3-5(7(9,10)11)6(15-4)8(12,13)14/h2-3H,1H3
• InChIKey: TVSKSASIHFEAQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2,3-bis(trifluoromethyl)pyridine
• IUPAC Traditional name: 6-methyl-2,3-bis(trifluoromethyl)pyridine
• Synonyms: 6-Methyl-2,3-bis-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD11226677
• PubChem SID: 160995359
• PubChem CID: 37863465

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0284727
• LogD (pH = 7.4): 3.0284905
• Log P: 3.0284908
• Molar Refractivity: 40.068 cm^3
• Polarizability: 14.152913 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%