5-chloro-1-ethyl-2-methyl-1H-imidazole

• ChemBase ID: 150456
• Molecular Formular: C6H9ClN2
• Molecular Mass: 144.60206
• Monoisotopic Mass: 144.04542598
• SMILES: CCn1c(ncc1Cl)C
• Canonical SMILES: CCn1c(C)ncc1Cl
• InChI: InChI=1S/C6H9ClN2/c1-3-9-5(2)8-4-6(9)7/h4H,3H2,1-2H3
• InChIKey: RHQYMLWGPGEEOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-ethyl-2-methyl-1H-imidazole
• IUPAC Traditional name: 5-chloro-1-ethyl-2-methylimidazole
• Synonyms: 5-Chloro-1-ethyl-2-methylimidazole; 5-chloro-1-ethyl-2-methyl-1H-imidazole; 5-氯-1-乙基-2-甲基咪唑

Database IDs

• CAS Number: 4897-22-7
• EC Number: 225-520-7
• MDL Number: MFCD00074901
• PubChem SID: 162244617; 24859843
• PubChem CID: 78606

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 0.32336032
• LogD (pH = 7.4): 0.8593222
• Log P: 0.8773799
• Molar Refractivity: 37.9047 cm^3
• Polarizability: 14.427772 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1

PROPERTIES

Physical Property

• Boiling Point: 101 °C/12 mmHg(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 1.141 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.499(lit.)
• Hydrophobicity(logP): 1.533

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 99%
• Empirical Formula (Hill Notation): C6H9ClN2

DETAILS

Sigma Aldrich - 330248

Packaging
1 g in glass bottle