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

CAS: 594-65-0 Cat. No.: T106678 Peso molecular: 162.4 Beilstein Registry Number: 1754028 Número EC: 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

Sinónimos

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

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488183445
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183445
• Sonrisas canónicas: 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)
• Isómeros SMILES: C(=O)(C(Cl)(Cl)Cl)N
• WGK Alemania: 3
• RTECS: AC9275000
• PubChem CID: 61144
• Peso molecular: 162.4
• Beilstein: 1754028
• Reaxy-Rn: 1754028

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase 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
• Clase: 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
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de ebullición (°C): 238-240°C
• Punto de fusión (°C): 139-141°C
• Peso molecular: 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

Referencias

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]