dimethylpyrazine-2,3-dicarbonitrile

• ChemBase ID: 145293
• Molecular Formular: C8H6N4
• Molecular Mass: 158.16004
• Monoisotopic Mass: 158.05924621
• SMILES: Cc1c(nc(c(n1)C#N)C#N)C
• Canonical SMILES: N#Cc1nc(C)c(nc1C#N)C
• InChI: InChI=1S/C8H6N4/c1-5-6(2)12-8(4-10)7(3-9)11-5/h1-2H3
• InChIKey: VPRRXMCIOHZBCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethylpyrazine-2,3-dicarbonitrile
• IUPAC Traditional name: dimethylpyrazine-2,3-dicarbonitrile
• Synonyms: 5,6-Dimethyl-2,3-pyrazinedicarbonitrile; 5,6-二甲基-2,3-吡嗪二甲腈

Database IDs

• CAS Number: 40227-17-6
• MDL Number: MFCD00192087
• PubChem SID: 24864831; 162239500
• PubChem CID: 299559

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.28453434
• LogD (pH = 7.4): 0.28453434
• Log P: 0.28453434
• Molar Refractivity: 41.6264 cm^3
• Polarizability: 15.7655525 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-170 °C (dec.)(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: 99%
• Empirical Formula (Hill Notation): C8H6N4

DETAILS

Sigma Aldrich - 399639

Packaging
5 g in glass bottle