1-Ethyl-3-methylimidazolium p-Toluenesulfonate - ≥98%(HPLC) , CAS No.328090-25-1

CAS: 328090-25-1 Cat. No.: E156363 Molecular Weight: 282.36 EC Number: 680-026-2

GRADE & PURITY ≥98%(HPLC)

Synonyms

AS-81096 | 1-Ethyl-3-methylimidazolium tosylate, >=98.0% (HPLC) | 1-Ethyl-3-MethylimidazoliumP-Toluenesulfonate | 1-Ethyl-3-methylimidazolium tosylate | FT-0741677 | 1-Ethyl-3-methyl-1H-imidazol-3-ium4-methylbenzenesulfonate | MFCD03788929 | CAS-328090-25

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AS-81096 | 1-Ethyl-3-methylimidazolium tosylate, >=98.0% (HPLC) | 1-Ethyl-3-MethylimidazoliumP-Toluenesulfonate | 1-Ethyl-3-methylimidazolium tosylate | FT-0741677 | 1-Ethyl-3-methyl-1H-imidazol-3-ium4-methylbenzenesulfonate | MFCD03788929 | CAS-328090-25

Specifications & Purity

≥98%(HPLC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488196760
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196760
• Canonical Smiles: CCN1C=C[N+](=C1)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]
• IUPAC Name: 1-ethyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate
• InChIKey: HXMUPILCYSJMLQ-UHFFFAOYSA-M
• INCHI: 1S/C7H8O3S.C6H11N2/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-8-5-4-7(2)6-8/h2-5H,1H3,(H,8,9,10);4-6H,3H2,1-2H3/q;+1/p-1
• Isomeric SMILES: CCN1C=C[N+](=C1)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]
• WGK Germany: 3
• Molecular Weight: 282.36
• Reaxy-Rn: 8732430
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8732430&ln=

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: Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic salts Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: N-substituted imidazole - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Organonitrogen compound - 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

• Solubility: Soluble in water
• Sensitivity: Moisture sensitive.
• Refractive Index: 1.548
• Melt Point(°C): 25-35°C
• Molecular Weight: 282.360 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 282.104 Da
• Monoisotopic Mass: 282.104 Da
• Topological Polar Surface Area: 74.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 266.000
• 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

XLogP3

References

1. Xiangyang Liu, Jianchun Chu, Shaoxuan Huang, An Li, Shuanlai Wang, Maogang He.  (2023)  Machine Learning-Based Design of Ionic Liquids at the Atomic Scale for Highly Efficient CO2 Capture.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.3c01191]