2-chloro-6-(2,2,2-trifluoroethoxy)pyrazine

• ChemBase ID: 796530
• Molecular Formular: C6H4ClF3N2O
• Molecular Mass: 212.5569696
• Monoisotopic Mass: 211.9964251
• SMILES: c1c(nc(cn1)OCC(F)(F)F)Cl
• Canonical SMILES: FC(COc1cncc(n1)Cl)(F)F
• InChI: InChI=1S/C6H4ClF3N2O/c7-4-1-11-2-5(12-4)13-3-6(8,9)10/h1-2H,3H2
• InChIKey: UCAZQUDLXKULAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(2,2,2-trifluoroethoxy)pyrazine
• IUPAC Traditional name: 2-chloro-6-(2,2,2-trifluoroethoxy)pyrazine
• Synonyms: 2-Chloro-6-(2,2,2-trifluoroethoxy)pyrazine

Database IDs

• CAS Number: 1016530-98-5

CALCULATED PROPERTIES

• Acid pKa: 19.824472
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.754005
• LogD (pH = 7.4): 1.7540053
• Log P: 1.7540053
• Molar Refractivity: 39.8371 cm^3
• Polarizability: 14.634011 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%