2-ethenylpyrazine

• ChemBase ID: 100987
• Molecular Formular: C6H6N2
• Molecular Mass: 106.12524
• Monoisotopic Mass: 106.0530982
• SMILES: n1c(C=C)cncc1
• Canonical SMILES: C=Cc1cnccn1
• InChI: InChI=1S/C6H6N2/c1-2-6-5-7-3-4-8-6/h2-5H,1H2
• InChIKey: KANZWHBYRHQMKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethenylpyrazine
• IUPAC Traditional name: 2-ethenylpyrazine
• Synonyms: 2-vinylpyrazine; 2-Ethenylpyrazine; 2-Vinylpyrazine; 2-乙烯吡嗪; 2-乙烯吡嗪; 2-乙烯基吡嗪

Database IDs

• CAS Number: 4177-16-6
• EC Number: 224-045-2
• MDL Number: MFCD00051591
• Beilstein Number: 105566
• PubChem SID: 162087861
• PubChem CID: 77840

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.50825405
• LogD (pH = 7.4): 0.508264
• Log P: 0.5082641
• Molar Refractivity: 30.9834 cm^3
• Polarizability: 12.054763 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 163-164°C
• Flash Point: 140 °F; 60 °C; 60°C(140°F)
• Density: 1.041; 1.041 g/mL at 25 °C
• Refractive Index: 1.5560; n20/D 1.560

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 1993; UN1993
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%, stab. with ca 0.1% hydroquinone
• Empirical Formula (Hill Notation): C6H6N2

DETAILS

Sigma Aldrich - 716022

Packaging
1 g in glass bottle