1-ethenyl-1H-imidazole

• ChemBase ID: 85913
• Molecular Formular: C5H6N2
• Molecular Mass: 94.11454
• Monoisotopic Mass: 94.0530982
• SMILES: n1(cncc1)C=C
• Canonical SMILES: C=Cn1cncc1
• InChI: InChI=1S/C5H6N2/c1-2-7-4-3-6-5-7/h2-5H,1H2
• InChIKey: OSSNTDFYBPYIEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-1H-imidazole
• IUPAC Traditional name: 1-ethenylimidazole
• Synonyms: 1-Vinylimidazole; 1-Vinyl-1H-imidazole; 1-vinylimidazole; 1-乙烯基咪唑

Database IDs

• CAS Number: 1072-63-5
• EC Number: 214-012-0
• MDL Number: MFCD00005297
• Beilstein Number: 105321
• PubChem SID: 24854105; 162073029
• PubChem CID: 66171

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.09454292
• LogD (pH = 7.4): 0.54557204
• Log P: 0.58312625
• Molar Refractivity: 27.6017 cm^3
• Polarizability: 10.656448 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <-50°C
• Boiling Point: 192-194 °C(lit.); 192-194°C; 78-79 °C/13 mmHg(lit.)
• Flash Point: 177.8 °F; 81 °C; 84°C(183°F)
• Density: 1.038; 1.039 g/mL at 25 °C(lit.)
• Refractive Index: 1.5315; n20/D 1.533(lit.)

Safety Information

• Storage Warning: Flammable/Light Sensitive; Hygroscopic
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3267; UN3267
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 22-34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H318-H227; H302-H314
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3267 8/PG 2

Product Information

• Purity: ≥99%; 97%; 99%
• Empirical Formula (Hill Notation): C5H6N2

DETAILS

Sigma Aldrich - 235466

Application
Removal of the vinyl protecting group with an isoprene-catalyzed lithiation process.1
Packaging
25, 100 g in glass bottle