(2H4)pyrazine

• ChemBase ID: 147376
• Molecular Formular: C4H4N2
• Molecular Mass: 80.08796
• Monoisotopic Mass: 80.03744814
• SMILES: c1cnccn1
• Canonical SMILES: n1ccncc1
• InChI: InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H
• InChIKey: KYQCOXFCLRTKLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₄)pyrazine
• IUPAC Traditional name: (^2H₄)pyrazine
• Synonyms: Pyrazine-d4; 吡嗪-d4

Database IDs

• CAS Number: 1758-62-9
• MDL Number: MFCD00075192
• PubChem SID: 162241564; 24860816
• PubChem CID: 16212201

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.46210837
• LogD (pH = 7.4): -0.46209916
• Log P: -0.46209905
• Molar Refractivity: 21.7442 cm^3
• Polarizability: 8.560393 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-57 °C(lit.)
• Boiling Point: 116 °C(lit.)
• Flash Point: 132.8 °F; 56 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Empirical Formula (Hill Notation): C4D4N2

DETAILS

Sigma Aldrich - 340456

Packaging
1, 5 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.