2,4,6-Trichloroaniline - ≥98% , CAS No.634-93-5

CAS: 634-93-5 Cat. No.: T112599 Molecular Weight: 196.46 Beilstein Registry Number: 12627 EC Number: 211-219-8 PubChem CID: 12471

GRADE & PURITY ≥98%

Synonyms

BRN 0879568 | sym-Trichloroaniline | DTXCID401379 | PS-6295 | A1751 | 2,4,6-Trichlorobenzenamine | SCHEMBL657760 | 1-Amino-2,4,6-trichlorobenzene | 2,4,6-trichloraniline | FT-0609847 | H11251 | MFCD00007663 | 2,4,6-Trichloroaniline, technical, >=98.0% (HP

Storage

Protected from light,Room temperature

Shipped In

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Overview

Application：

Tetrachloronitrobenzene was prepared from 2:4:6-trichloroaniline,which was converted by a Sandmeyer reaction into 1:2:3:5- tetrachlorobenzene.

Specifications

Synonyms

BRN 0879568 | sym-Trichloroaniline | DTXCID401379 | PS-6295 | A1751 | 2, 4, 6-Trichlorobenzenamine | SCHEMBL657760 | 1-Amino-2, 4, 6-trichlorobenzene | 2, 4, 6-trichloraniline | FT-0609847 | H11251 | MFCD00007663 | 2, 4, 6-Trichloroaniline, technical, >=98.0% (HP

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

FedEx DG Service

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181675
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181675
• Canonical Smiles: C1=C(C=C(C(=C1Cl)N)Cl)Cl
• IUPAC Name: 2,4,6-trichloroaniline
• InChIKey: NATVSFWWYVJTAZ-UHFFFAOYSA-N
• INCHI: 1S/C6H4Cl3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2
• Isomeric SMILES: C1=C(C=C(C(=C1Cl)N)Cl)Cl
• WGK Germany: 3
• RTECS: BZ0250000
• PubChem CID: 12471
• UN Number: 2811
• Packing Group: I
• Molecular Weight: 196.46
• Beilstein: 12627
• Reaxy-Rn: 879568

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Chlorobenzenes Aryl chlorides Primary amines Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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

• Solubility: Insoluble in water.
• Sensitivity: Light sensitive.
• Boil Point(°C): 262.4°C
• Melt Point(°C): 78.5°C
• Molecular Weight: 196.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 194.941 Da
• Monoisotopic Mass: 194.941 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 108.000
• 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. Di Zhang, Tom Bond, Yang Pan, Mingli Li, Jiayi Luo, Rong Xiao, Wenhai Chu.  (2022)  Identification, Occurrence, and Cytotoxicity of Haloanilines: A New Class of Aromatic Nitrogenous Disinfection Byproducts in Chloraminated and Chlorinated Drinking Water.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:35302737] [10.1021/acs.est.1c07375]