3,4,5-Trichloroaniline - ≥98% , CAS No.634-91-3

CAS: 634-91-3 Cat. No.: T161618 Molecular Weight: 196.46 Beilstein Registry Number: 638880 EC Number: 211-218-2 PubChem CID: 12469

GRADE & PURITY ≥98%

Synonyms

SCHEMBL330561 | NSC 115260 | SY049434 | Z1250167428 | 3,4,5 trichloroaniline | A834400 | Benzenamine, 3,4,5-trichloro- | NSC115260 | NSC-115260 | 3,4,5-TRICHLOROANILINE | 3,4,5-trichloro-aniline | 3.4.5-Trichloroaniline | MFCD00007769 | EN300-84163 | CCRI

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

3,4,5-Trichloroaniline forms tri- and tetrachloroaniline-Pt(II) complexes having good antileukemic activity.

Specifications

Synonyms

SCHEMBL330561 | NSC 115260 | SY049434 | Z1250167428 | 3, 4, 5 trichloroaniline | A834400 | Benzenamine, 3, 4, 5-trichloro- | NSC115260 | NSC-115260 | 3, 4, 5-TRICHLOROANILINE | 3, 4, 5-trichloro-aniline | 3.4.5-Trichloroaniline | MFCD00007769 | EN300-84163 | CCRI

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504752349
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752349
• Canonical Smiles: C1=C(C=C(C(=C1Cl)Cl)Cl)N
• IUPAC Name: 3,4,5-trichloroaniline
• InChIKey: XOGYQVITULCUGU-UHFFFAOYSA-N
• INCHI: 1S/C6H4Cl3N/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2
• Isomeric SMILES: C1=C(C=C(C(=C1Cl)Cl)Cl)N
• WGK Germany: 3
• PubChem CID: 12469
• Molecular Weight: 196.46
• Beilstein: 638880

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

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Sensitivity: air sensitive
• Melt Point(°C): 96-100°C
• Molecular Weight: 196.500 g/mol
• XLogP3: 3.300
• 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. Lijuan Xu, Xinzhong Hu, Liang Zou, Tian Ren.  (2023)  Preparation of photosensitive antibacterial nanocomposite film and its preservation effect on pork loin.  LWT-FOOD SCIENCE AND TECHNOLOGY,      [PMID:] [10.1016/j.lwt.2023.115586]