2,6-difluoro-3-(trifluoromethyl)pyridine

• ChemBase ID: 58858
• Molecular Formular: C6H2F5N
• Molecular Mass: 183.078796
• Monoisotopic Mass: 183.01074017
• SMILES: c1(c(ccc(n1)F)C(F)(F)F)F
• Canonical SMILES: Fc1ccc(c(n1)F)C(F)(F)F
• InChI: InChI=1S/C6H2F5N/c7-4-2-1-3(5(8)12-4)6(9,10)11/h1-2H
• InChIKey: XQOSKGHWFHZLCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-3-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2,6-difluoro-3-(trifluoromethyl)pyridine
• Synonyms: 2,6-Difluoro-3-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 58584-98-8
• MDL Number: MFCD12546949
• PubChem SID: 162063621
• PubChem CID: 12259374

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.706687
• LogD (pH = 7.4): 2.706687
• Log P: 2.706687
• Molar Refractivity: 32.337 cm^3
• Polarizability: 10.694983 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%