1-ethyl-1H-imidazole

• ChemBase ID: 70031
• Molecular Formular: C5H8N2
• Molecular Mass: 96.13042
• Monoisotopic Mass: 96.06874827
• SMILES: c1nccn1CC
• Canonical SMILES: CCn1cncc1
• InChI: InChI=1S/C5H8N2/c1-2-7-4-3-6-5-7/h3-5H,2H2,1H3
• InChIKey: IWDFHWZHHOSSGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1898722; 7098-07-9; 7098/7/9
• EC Number: 230-403-9
• MDL Number: MFCD00055389
• PubChem SID: 162035756
• PubChem CID: 81540

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.097860254
• LogD (pH = 7.4): 0.36626148
• Log P: 0.43525982
• Molar Refractivity: 28.6581 cm^3
• Polarizability: 10.74117 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: APHA: ≤100
• Melting Point: -27°C
• Boiling Point: 104°C/262mm
• Flash Point: 195.8 °F; 91 °C; 91.5°C
• Density: 0.995

Safety Information

• Storage Warning: Corrosive/Harmful/Light Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Corrosive (C)
• German water hazard class: 2
• Risk Statements: 22-34-52/53
• Safety Statements: 26-36/37/39-45-61
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H412
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (HPLC); 95+%; 97%; 98%
• Grade: produced by BASF
• Impurities: ≤0.5% water
• Empirical Formula (Hill Notation): C5H8N2

DETAILS

Sigma Aldrich - 690147

Caution
product may discolour on storage
Packaging
1 kg in glass bottle
100 g in glass bottle