1,2-Dimethylimidazole-4-sulfonyl chloride - ≥95% , CAS No.137049-02-6

CAS: 137049-02-6 Cat. No.: D167114 Molecular Weight: 194.641 EC Number: 655-195-0

GRADE & PURITY ≥95%

Synonyms

BP-10975 | 1,2-dimethylimidazole-4-sulphonyl chloride | EN300-58948 | SCHEMBL388492 | 1,2-dimethyl-1h-imidazole-4-sulphonyl chloride | AT12182 | 1,2-dimethyl-1H-imidazol-4-sulfonyl chloride | 1,2-dimethyl-1H-imidazole-4-sulfonyl chloride | 1,2-dimethylimi

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

BP-10975 | 1, 2-dimethylimidazole-4-sulphonyl chloride | EN300-58948 | SCHEMBL388492 | 1, 2-dimethyl-1h-imidazole-4-sulphonyl chloride | AT12182 | 1, 2-dimethyl-1H-imidazol-4-sulfonyl chloride | 1, 2-dimethyl-1H-imidazole-4-sulfonyl chloride | 1, 2-dimethylimi

Specifications & Purity

≥95%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=NC(=CN1C)S(=O)(=O)Cl
• IUPAC Name: 1,2-dimethylimidazole-4-sulfonyl chloride
• InChIKey: JPAFTHVNSBWVQJ-UHFFFAOYSA-N
• INCHI: 1S/C5H7ClN2O2S/c1-4-7-5(3-8(4)2)11(6,9)10/h3H,1-2H3
• Isomeric SMILES: CC1=NC(=CN1C)S(=O)(=O)Cl
• Molecular Weight: 194.641
• Reaxy-Rn: 7918301
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7918301&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Trisubstituted imidazoles
            • Level7 1,2,4-trisubstituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles - Trisubstituted imidazoles
• Direct Parent: 1,2,4-trisubstituted imidazoles
• Alternative Parents: N-substituted imidazoles Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2,4-trisubstituted-imidazole - N-substituted imidazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Heteroaromatic compound - Sulfonyl - Sulfonyl halide - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,2,4-trisubstituted imidazoles. These are imidazoles in which the imidazole ring is substituted at positions 1, 2, and 3.
• 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
• Melt Point(°C): 91-94℃
• Molecular Weight: 194.640 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 193.992 Da
• Monoisotopic Mass: 193.992 Da
• Topological Polar Surface Area: 60.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 235.000
• 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: 1

References

1. Yingchao Liu, Jiahui Bai, Xiaoxia Dong, Yuqi Cao, Mingmai Bao, Yingjie Lu, Hui Zeng, Lixing Zhan, Yinlong Guo.  (2024)  Online Charge-Generation Derivatization by Electrochemical Radical Cations of Thianthrene: Mass Spectrometry Imaging of Estrogens in Biological Tissues.  ANALYTICAL CHEMISTRY,      [PMID:39031066] [10.1021/acs.analchem.4c02086]