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

• ChemBase ID: 29786
• Molecular Formular: C6H2F5N
• Molecular Mass: 183.078796
• Monoisotopic Mass: 183.01074017
• SMILES: c1(c(ccc(n1)F)F)C(F)(F)F
• Canonical SMILES: Fc1ccc(c(n1)C(F)(F)F)F
• InChI: InChI=1S/C6H2F5N/c7-3-1-2-4(8)12-5(3)6(9,10)11/h1-2H
• InChIKey: GOFPGPTXLNVIQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1099597-92-8
• MDL Number: MFCD10699122
• PubChem SID: 160993093
• PubChem CID: 37859500

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6986067
• LogD (pH = 7.4): 2.6986067
• Log P: 2.6986067
• Molar Refractivity: 30.9503 cm^3
• Polarizability: 10.698469 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 139-142°C

Safety Information

• Storage Warning: TOXIC
• TSCA Listed: false

Product Information

• Purity: 95%