Trichloroacetamide - ≥98% , CAS No.594-65-0

CAS: 594-65-0 Cat. No.: T106678 Molecular Weight: 162.4 Beilstein Registry Number: 1754028 EC Number: 209-849-3 PubChem CID: 61144

GRADE & PURITY ≥98%

Synonyms

EN300-19420 | FT-0632474 | DTXCID801671 | 2,2,2-Chloroacetamide | SCHEMBL116271 | Trichloroacetimidate on Wang resin, 200-400 mesh, extent of labeling: 0.75-1.25 mmol/g trichloroacetimidate loading, 1 % cross-linked | F8889-7125 | Amid kyseliny trichloroc

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

EN300-19420 | FT-0632474 | DTXCID801671 | 2, 2, 2-Chloroacetamide | SCHEMBL116271 | Trichloroacetimidate on Wang resin, 200-400 mesh, extent of labeling: 0.75-1.25 mmol/g trichloroacetimidate loading, 1 % cross-linked | F8889-7125 | Amid kyseliny trichloroc

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183445
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183445
• Canonical Smiles: C(=O)(C(Cl)(Cl)Cl)N
• IUPAC Name: 2,2,2-trichloroacetamide
• InChIKey: UPQQXPKAYZYUKO-UHFFFAOYSA-N
• INCHI: 1S/C2H2Cl3NO/c3-2(4,5)1(6)7/h(H2,6,7)
• Isomeric SMILES: C(=O)(C(Cl)(Cl)Cl)N
• WGK Germany: 3
• RTECS: AC9275000
• PubChem CID: 61144
• Molecular Weight: 162.4
• Beilstein: 1754028
• Reaxy-Rn: 1754028

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 Primary carboxylic acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: Primary carboxylic acid amides
• Alternative Parents: Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Primary carboxylic acid amide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as primary carboxylic acid amides. These are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2.
• 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

• Boil Point(°C): 238-240°C
• Melt Point(°C): 139-141°C
• Molecular Weight: 162.400 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 160.92 Da
• Monoisotopic Mass: 160.92 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 85.400
• 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. Yajun Li, Junjia Chen, Kui Wu.  (2020)  Solid–liquid phase equilibrium and thermodynamics analysis of 2,2,2-trichloroacetamide in different solvent systems.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2020.113114]