Trichloroacetic Anhydride - ≥97% , CAS No.4124-31-6

CAS: 4124-31-6 Cat. No.: T161589 Molecular Weight: 308.74 Beilstein Registry Number: 980355 EC Number: 223-925-3 PubChem CID: 20079

GRADE & PURITY ≥97%

Synonyms

SCHEMBL150679 | Trichloroacetyl 2,2,2-trichloroacetate | trichloroacetic acid anhydride | DTXSID00871055 | Perchloroacetic Anhydride | EN300-65255 | AKOS015913144 | Acetic acid, trichloro-, anhydride; Trichloracetic anhydride; Trichloroacetic acid anhydri

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Trichloroacetic anhydride is reported to be an efficient derivatization reagent, since it produces stable derivatives having both a higher mass fragmentation pattern and lesser volatility than derivatives of trifluoroacetic anhydride (TFAA) or heptafluorobutyric anhydride (HFBA). The interaction of thymidine 5′-phosphate with trichloroacetic anhydride in dimethylformamide and acetonitrile in the presence of tertiary amines hs been studied.

Specifications

Synonyms

SCHEMBL150679 | Trichloroacetyl 2, 2, 2-trichloroacetate | trichloroacetic acid anhydride | DTXSID00871055 | Perchloroacetic Anhydride | EN300-65255 | AKOS015913144 | Acetic acid, trichloro-, anhydride; Trichloracetic anhydride; Trichloroacetic acid anhydri

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504752960
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752960
• Canonical Smiles: C(=O)(C(Cl)(Cl)Cl)OC(=O)C(Cl)(Cl)Cl
• IUPAC Name: (2,2,2-trichloroacetyl) 2,2,2-trichloroacetate
• InChIKey: MEFKFJOEVLUFAY-UHFFFAOYSA-N
• INCHI: 1S/C4Cl6O3/c5-3(6,7)1(11)13-2(12)4(8,9)10
• Isomeric SMILES: C(=O)(C(Cl)(Cl)Cl)OC(=O)C(Cl)(Cl)Cl
• WGK Germany: 3
• PubChem CID: 20079
• Molecular Weight: 308.74
• Beilstein: 980355
• Reaxy-Rn: 980355

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Carboxylic acid anhydrides Alpha-halocarboxylic acid derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Carboxylic acid anhydride - Alpha-halocarboxylic acid or derivatives - Alpha-halocarboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen 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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• 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: Miscible with ether and acetic acid.
• Sensitivity: Moisture Sensitive
• Refractive Index: 1.48
• Boil Point(°C): 116°C/23mmHg(lit.)
• Molecular Weight: 308.700 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 307.795 Da
• Monoisotopic Mass: 305.798 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 201.000
• 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