2-(2H3)methyl(2H3)-1H-imidazole

• ChemBase ID: 134987
• Molecular Formular: C4H6N2
• Molecular Mass: 82.10384
• Monoisotopic Mass: 82.0530982
• SMILES: c1c[nH]c(n1)C
• Canonical SMILES: Cc1ncc[nH]1
• InChI: InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)
• InChIKey: LXBGSDVWAMZHDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl(^2H₃)-1H-imidazole
• IUPAC Traditional name: 2-(^2H₃)methyl(^2H₃)imidazole
• Synonyms: 2-Methylimidazole-d6; 2-甲基咪唑-d6

Database IDs

• CAS Number: 1173022-19-9
• MDL Number: MFCD01317492
• PubChem SID: 162229262
• PubChem CID: 59638552

CALCULATED PROPERTIES

• Acid pKa: 13.924599
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0534854
• LogD (pH = 7.4): -0.3397188
• Log P: -0.022159476
• Molar Refractivity: 23.4535 cm^3
• Polarizability: 8.998133 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 198 °C(lit.)
• Density: 1.104 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 2
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 88.02 by atom % calculation
• Empirical Formula (Hill Notation): C4D6N2

DETAILS

Sigma Aldrich - 615420

Packaging
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.