2,6-dimethylpyrazine

• ChemBase ID: 70617
• Molecular Formular: C6H8N2
• Molecular Mass: 108.14112
• Monoisotopic Mass: 108.06874827
• SMILES: c1(cncc(n1)C)C
• Canonical SMILES: Cc1cncc(n1)C
• InChI: InChI=1S/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H3
• InChIKey: HJFZAYHYIWGLNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylpyrazine
• IUPAC Traditional name: pyrazine, 2,6-dimethyl-
• Synonyms: 2,6-Dimethylpyrazine; 2,6-Dimethylpyrazine; 2,6-二甲基吡嗪; 2,6-二甲基哌嗪

Database IDs

• CAS Number: 108-50-9
• EC Number: 203-589-4
• MDL Number: MFCD00006148
• Beilstein Number: 1726
• PubChem SID: 24893550; 162036332; 24901600
• PubChem CID: 7938
• FEMA ID: 3273
• Council of Europe Number: 2211
• Flavis Number: 14.021

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.1995443
• LogD (pH = 7.4): -0.19936104
• Log P: -0.1993587
• Molar Refractivity: 30.9272 cm^3
• Polarizability: 12.062582 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-40 °C; 35-40 °C(lit.); 38-43°C
• Boiling Point: 153-154°C; 154 °C(lit.)
• Flash Point: 127.4 °F; 52°C(125°F); 53 °C
• Refractive Index: 1.5000
• Organoleptic: nutty; coffee; meaty

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• RTECS: UQ2975000
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1325; UN1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2; III
• Risk Statements: 11-22-36/37/38; 11-22-37/38-41; R:22
• Safety Statements: 16-26-36/37; 16-26-39; S:36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H315-H318-H335; H228-H302-H315-H319-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338; P210-P280H-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 2
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 95+%; 98%; 99%
• Grade: FG; Halal; Kosher; NI
• Impurities: ≤0.5% Water (Karl Fischer)
• Empirical Formula (Hill Notation): C6H8N2

DETAILS

MP Biomedicals - 02150950

Purity: 98%

Sigma Aldrich - D181803

Packaging
5, 25 g in glass bottle

REFERENCES

• For comparative lithiation study, see entry for 2,3-isomer.