2-methyl-3-(trifluoromethyl)pyrazine

• ChemBase ID: 51054
• Molecular Formular: C6H5F3N2
• Molecular Mass: 162.1125096
• Monoisotopic Mass: 162.04048283
• SMILES: c1(c(nccn1)C(F)(F)F)C
• Canonical SMILES: Cc1nccnc1C(F)(F)F
• InChI: InChI=1S/C6H5F3N2/c1-4-5(6(7,8)9)11-3-2-10-4/h2-3H,1H3
• InChIKey: VUPRXJGQBKPZNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(trifluoromethyl)pyrazine
• IUPAC Traditional name: 2-methyl-3-(trifluoromethyl)pyrazine
• Synonyms: 2-Methyl-3-(trifluoromethyl)pyrazine; 2-Methyl-3-(trifluoromethyl)pyrazine

Database IDs

• MDL Number: MFCD14525502
• PubChem SID: 162055817
• PubChem CID: 45790956

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.932966
• LogD (pH = 7.4): 0.93296987
• Log P: 0.9329699
• Molar Refractivity: 31.9374 cm^3
• Polarizability: 11.675192 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135-137°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 96%