2-methyl-5-(trifluoromethyl)pyrazine

• ChemBase ID: 144550
• Molecular Formular: C6H5F3N2
• Molecular Mass: 162.1125096
• Monoisotopic Mass: 162.04048283
• SMILES: Cc1cnc(cn1)C(F)(F)F
• Canonical SMILES: FC(c1ncc(nc1)C)(F)F
• InChI: InChI=1S/C6H5F3N2/c1-4-2-11-5(3-10-4)6(7,8)9/h2-3H,1H3
• InChIKey: XZOKPWSKJRCLQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(trifluoromethyl)pyrazine
• IUPAC Traditional name: 2-methyl-5-(trifluoromethyl)pyrazine
• Synonyms: 2-Methyl-5-(trifluoromethyl)pyrazine

Database IDs

• CAS Number: 1186195-51-6
• MDL Number: MFCD12546943
• PubChem SID: 162238762
• PubChem CID: 45790699

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9329676
• LogD (pH = 7.4): 0.9329699
• Log P: 0.9329699
• Molar Refractivity: 31.9374 cm^3
• Polarizability: 11.674605 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-43 °C
• Flash Point: 118.4 °F; 48 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-41
• Safety Statements: 26-39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C6H5F3N2

DETAILS

Sigma Aldrich - 737232

Packaging
500 mg in glass bottle