2-(chloromethyl)-6-(trifluoromethyl)pyrazine

• ChemBase ID: 813792
• Molecular Formular: C6H4ClF3N2
• Molecular Mass: 196.5575696
• Monoisotopic Mass: 196.00151048
• SMILES: c1c(nc(cn1)C(F)(F)F)CCl
• Canonical SMILES: ClCc1cncc(n1)C(F)(F)F
• InChI: InChI=1S/C6H4ClF3N2/c7-1-4-2-11-3-5(12-4)6(8,9)10/h2-3H,1H2
• InChIKey: WAKVRKDWMHMRAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-6-(trifluoromethyl)pyrazine
• IUPAC Traditional name: 2-(chloromethyl)-6-(trifluoromethyl)pyrazine
• Synonyms: 2-(chloromethyl)-6-(trifluoromethyl)pyrazine

Database IDs

• CAS Number: 1060812-75-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4703135
• LogD (pH = 7.4): 1.4703138
• Log P: 1.4703138
• Molar Refractivity: 36.6906 cm^3
• Polarizability: 13.71081 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%