2-(trifluoromethyl)pyrazine

• ChemBase ID: 32074
• Molecular Formular: C5H3F3N2
• Molecular Mass: 148.0859296
• Monoisotopic Mass: 148.02483277
• SMILES: c1(cnccn1)C(F)(F)F
• Canonical SMILES: FC(c1nccnc1)(F)F
• InChI: InChI=1S/C5H3F3N2/c6-5(7,8)4-3-9-1-2-10-4/h1-3H
• InChIKey: CEAMSISEJZMQEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)pyrazine
• IUPAC Traditional name: 2-(trifluoromethyl)pyrazine
• Synonyms: 2-(Trifluoromethyl)pyrazine; 2-(Trifluoromethyl)pyrazine

Database IDs

• CAS Number: 61655-67-2
• MDL Number: MFCD06797734
• PubChem SID: 160995381
• PubChem CID: 17888936

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8015993
• LogD (pH = 7.4): 0.80159974
• Log P: 0.80159974
• Molar Refractivity: 27.3459 cm^3
• Polarizability: 9.983392 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-118°C
• Flash Point: 33 °C; 91.4 °F
• Density: 1.344 g/mL at 25 °C
• Refractive Index: n20/D 1.417

Safety Information

• Storage Warning: TOXIC
• European Hazard Symbols: Toxic (T)
• German water hazard class: 1
• Risk Statements: 10-25-36/37/38
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H3F3N2

DETAILS

Sigma Aldrich - 730025

Packaging
1 g in glass bottle