2-chloro-5-(trifluoromethyl)pyrazine

• ChemBase ID: 51434
• Molecular Formular: C5H2ClF3N2
• Molecular Mass: 182.5309896
• Monoisotopic Mass: 181.98586041
• SMILES: c1(cnc(cn1)C(F)(F)F)Cl
• Canonical SMILES: FC(c1ncc(nc1)Cl)(F)F
• InChI: InChI=1S/C5H2ClF3N2/c6-4-2-10-3(1-11-4)5(7,8)9/h1-2H
• InChIKey: AIEGIFIEQXZBCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(trifluoromethyl)pyrazine
• IUPAC Traditional name: 2-chloro-5-(trifluoromethyl)pyrazine
• Synonyms: 2-Chloro-5-(trifluoromethyl)pyrazine; 2-Chloro-5-(trifluoromethyl)pyrazine

Database IDs

• CAS Number: 799557-87-2
• MDL Number: MFCD13189478
• PubChem SID: 162056197
• PubChem CID: 18987645

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6258216
• LogD (pH = 7.4): 1.6258216
• Log P: 1.6258216
• Molar Refractivity: 33.212 cm^3
• Polarizability: 12.068372 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85°C/112mm; 88°C/118mmHg

Safety Information

• Storage Warning: CORROSIVE
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN3267
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H301-H314-H318
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97%; 98%