pyrazine-2,3-dicarbonitrile

• ChemBase ID: 145071
• Molecular Formular: C6H2N4
• Molecular Mass: 130.10688
• Monoisotopic Mass: 130.02794608
• SMILES: c1cnc(c(n1)C#N)C#N
• Canonical SMILES: N#Cc1nccnc1C#N
• InChI: InChI=1S/C6H2N4/c7-3-5-6(4-8)10-2-1-9-5/h1-2H
• InChIKey: OTVZGAXESBAAQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrazine-2,3-dicarbonitrile
• IUPAC Traditional name: 2,3-pyrazinedicarbonitrile
• Synonyms: 2,3-Pyrazinedicarbonitrile; Pyrazine-2,3-dicarbonitrile; 2,3-二氰基吡嗪

Database IDs

• CAS Number: 13481-25-9
• MDL Number: MFCD00059771
• PubChem SID: 24864830; 162239281
• PubChem CID: 300514

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.02179399
• LogD (pH = 7.4): 0.02179399
• Log P: 0.02179399
• Molar Refractivity: 32.4434 cm^3
• Polarizability: 12.251194 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-133 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H2N4

DETAILS

Sigma Aldrich - 399620

Packaging
5 g in glass bottle