1-(2H5)ethyl-3-(2H3)methyl(2H3)-1H-imidazol-3-ium chloride

• ChemBase ID: 151341
• Molecular Formular: C6H11ClN2
• Molecular Mass: 146.61794
• Monoisotopic Mass: 146.06107604
• SMILES: c1c[n+](cn1CC)C.[Cl-]
• Canonical SMILES: CCn1cc[n+](c1)C.[Cl-]
• InChI: InChI=1S/C6H11N2.ClH/c1-3-8-5-4-7(2)6-8;/h4-6H,3H2,1-2H3;1H/q+1;/p-1
• InChIKey: BMQZYMYBQZGEEY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₅)ethyl-3-(^2H₃)methyl(^2H₃)-1H-imidazol-3-ium chloride
• IUPAC Traditional name: 3-(^2H₅)ethyl-1-(^2H₃)methyl(^2H₃)imidazol-1-ium chloride
• Synonyms: 1-Ethyl-3-methylimidazolium chloride-d11; 氯化 1-乙基-3-甲基咪唑鎓-d11

Database IDs

• CAS Number: 160203-52-1
• MDL Number: MFCD00190483
• PubChem SID: 24872645; 162245496
• PubChem CID: 16213510

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.1130686
• LogD (pH = 7.4): -3.1130686
• Log P: -3.1130686
• Molar Refractivity: 33.6013 cm^3
• Polarizability: 12.933765 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-79 °C(lit.)
• Flash Point: 186 °C; 366.8 °F
• Mass Shift: M+11

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 157.47 by atom % calculation
• Empirical Formula (Hill Notation): C6D11ClN2

DETAILS

Sigma Aldrich - 491225

Packaging
100 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.