2-ethyl-1H-imidazole

• ChemBase ID: 85961
• Molecular Formular: C5H8N2
• Molecular Mass: 96.13042
• Monoisotopic Mass: 96.06874827
• SMILES: [nH]1c(ncc1)CC
• Canonical SMILES: CCc1ncc[nH]1
• InChI: InChI=1S/C5H8N2/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3,(H,6,7)
• InChIKey: PQAMFDRRWURCFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1H-imidazole
• IUPAC Traditional name: 2-ethyl-1H-imidazole
• Synonyms: 2-Ethylimidazole; 2-Ethyl-1H-imidazole; 2-ethylimidazole; 2-乙基咪唑

Database IDs

• CAS Number: 1072-62-4
• EC Number: 214-011-5
• MDL Number: MFCD00005192
• Beilstein Number: 106381
• PubChem SID: 162073077; 24854371
• PubChem CID: 66130

CALCULATED PROPERTIES

• Acid pKa: 13.795824
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.33961314
• LogD (pH = 7.4): 0.41661963
• Log P: 0.6783764
• Molar Refractivity: 28.0804 cm^3
• Polarizability: 10.744448 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-81 °C(lit.); 78-86°C
• Boiling Point: 268 °C(lit.); 268°C
• Flash Point: 159 °C; 159°C(318°F); 318.2 °F

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-36; 26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H318-H315-H302-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C5H8N2

DETAILS

Sigma Aldrich - 239348

Packaging
100, 500 g in poly bottle