2,2,2-Trichloroethyl Sulfamate - ≥98%(T) , CAS No.69226-51-3

CAS: 69226-51-3 Cat. No.: T161645 Molecular Weight: 228.47 EC Number: 987-664-3 PubChem CID: 3052707

GRADE & PURITY ≥98%(T)

Synonyms

Cl3CCH2OSO2NH2 | SCHEMBL893732 | AKOS037645722 | 2,2,2-Trichloroethoxysulfonamide,97% | MFCD01683146 | T2646 | VOKONKGVTXWZJI-UHFFFAOYSA-N | BDBM50112404 | 2,2,2-Trichloroethoxysulfonamide | 2,2,2-Trichloroethoxysulfonamide, 97% | DTXSID20219273 | Sulfami

Storage

Room temperature

Shipped In

Normal

Overview

Nitrogen source in an intermolecular rhodium-catalyzed (B152255) amination of C-H bonds.

Specifications

Synonyms

Cl3CCH2OSO2NH2 | SCHEMBL893732 | AKOS037645722 | 2, 2, 2-Trichloroethoxysulfonamide, 97% | MFCD01683146 | T2646 | VOKONKGVTXWZJI-UHFFFAOYSA-N | BDBM50112404 | 2, 2, 2-Trichloroethoxysulfonamide | 2, 2, 2-Trichloroethoxysulfonamide, 97% | DTXSID20219273 | Sulfami

Specifications & Purity

≥98%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Pubchem Sid: 488194231
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194231
• Canonical Smiles: C(C(Cl)(Cl)Cl)OS(=O)(=O)N
• IUPAC Name: 2,2,2-trichloroethyl sulfamate
• InChIKey: VOKONKGVTXWZJI-UHFFFAOYSA-N
• INCHI: 1S/C2H4Cl3NO3S/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)
• Isomeric SMILES: C(C(Cl)(Cl)Cl)OS(=O)(=O)N
• WGK Germany: 2
• RTECS: WO6200000
• PubChem CID: 3052707
• Molecular Weight: 228.47
• Reaxy-Rn: 6191899

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfuric acids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic sulfuric acids and derivatives
• Alternative Parents: Organooxygen compounds Organochlorides Organic oxides Organic nitrogen compounds Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organic sulfuric acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic sulfuric acids and derivatives. These are organic compounds containing the sulfuric acid or a derivative thereof.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Melt Point(°C): 56 °C
• Molecular Weight: 228.500 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 226.898 Da
• Monoisotopic Mass: 226.898 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 189.000
• 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