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

• ChemBase ID: 134870
• Molecular Formular: C4H6N2
• Molecular Mass: 82.10384
• Monoisotopic Mass: 82.0530982
• SMILES: c1cn(cn1)C
• Canonical SMILES: Cn1cncc1
• InChI: InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3
• InChIKey: MCTWTZJPVLRJOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 285978-27-0
• MDL Number: MFCD00190485
• PubChem SID: 162229146
• PubChem CID: 11343986

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.4576601
• LogD (pH = 7.4): 0.0057640853
• Log P: 0.07845186
• Molar Refractivity: 23.9095 cm^3
• Polarizability: 8.998666 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 198 °C(lit.)
• Flash Point: 197.6 °F; 92 °C
• Density: 1.104 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3267
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 21/22-34
• Safety Statements: 26-36-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3267 8/PG 2

Product Information

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

DETAILS

Sigma Aldrich - 589950

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.