2-methyl-3-(methylsulfanyl)pyrazine

• ChemBase ID: 148148
• Molecular Formular: C6H8N2S
• Molecular Mass: 140.20612
• Monoisotopic Mass: 140.04081927
• SMILES: Cc1c(nccn1)SC
• Canonical SMILES: CSc1nccnc1C
• InChI: InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3
• InChIKey: PPPFFGVGWFKTHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(methylsulfanyl)pyrazine
• IUPAC Traditional name: 2-methyl-3-(methylsulfanyl)pyrazine
• Synonyms: 2-Methyl-3-(methylthio)pyrazine; 2-Methylmercapto-3-methylpyrazine; 2-Methyl-3-(methylmercapto)pyrazine; 2-甲基-3-(甲硫基)吡嗪; 2-甲基-3-(甲基硫代)哌嗪

Database IDs

• CAS Number: 2882-20-4
• EC Number: 220-736-8
• MDL Number: MFCD00014610
• PubChem SID: 162242325; 24878851
• PubChem CID: 76152

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.891933
• LogD (pH = 7.4): 0.89194566
• Log P: 0.8919458
• Molar Refractivity: 39.4081 cm^3
• Polarizability: 15.202711 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 213-214 °C(lit.); 213-214°C
• Flash Point: 208.4 °F; 98 °C; 99°C(210°F)
• Density: 1.15; 1.15 g/mL at 25 °C(lit.)
• Refractive Index: 1.5830; n20/D 1.585(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 80%; 99%
• Empirical Formula (Hill Notation): C6H8N2S

DETAILS

Sigma Aldrich - 545791

Other Notes
Contains 2,6 isomers, remainder 2,5 isomers
Packaging
1, 5 g in glass bottle