1,2,3-Trimethylimidazolium methyl sulfate - ≥98% , CAS No.65086-12-6

CAS: 65086-12-6 Cat. No.: T281622 Molecular Weight: 222.27 PubChem CID: 11579446

GRADE & PURITY ≥98%

Synonyms

1,2,3-trimethyl-1H-imidazol-3-ium methyl sulfate | MFCD03788934 | AKOS015898021 | DTXSID80468886 | SCHEMBL1534053 | 1,2,3-Trimethylimidazolium methyl sulfate | 1,2,3-Trimethylimidazolium methyl sulfate, BASF quality, 95% | ZB1633 | 1,2,3-trimethylimidazol

Storage

Argon charged,Room temperature

Specifications

Synonyms

1, 2, 3-trimethyl-1H-imidazol-3-ium methyl sulfate | MFCD03788934 | AKOS015898021 | DTXSID80468886 | SCHEMBL1534053 | 1, 2, 3-Trimethylimidazolium methyl sulfate | 1, 2, 3-Trimethylimidazolium methyl sulfate, BASF quality, 95% | ZB1633 | 1, 2, 3-trimethylimidazol

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=[N+](C=CN1C)C.COS(=O)(=O)[O-]
• IUPAC Name: methyl sulfate;1,2,3-trimethylimidazol-1-ium
• InChIKey: OUAUEIYYLHUEPK-UHFFFAOYSA-M
• INCHI: 1S/C6H11N2.CH4O4S/c1-6-7(2)4-5-8(6)3;1-5-6(2,3)4/h4-5H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
• Isomeric SMILES: CC1=[N+](C=CN1C)C.COS(=O)(=O)[O-]
• PubChem CID: 11579446
• Molecular Weight: 222.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 N-substituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: N-substituted imidazoles
• Alternative Parents: Sulfuric acid monoesters Alkyl sulfates Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Not available
• Substituents: N-substituted imidazole - Sulfuric acid monoester - Sulfate-ester - Alkyl sulfate - Sulfuric acid ester - Organic sulfuric acid or derivatives - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Flash Point(°F): 385°F
• Flash Point(°C): 196°C
• Melt Point(°C): 115°C
• Molecular Weight: 222.260 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 222.067 Da
• Monoisotopic Mass: 222.067 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 163.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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