α,α,2,6-Tetrachlorotoluene - ≥98%(GC) , CAS No.81-19-6

CAS: 81-19-6 Cat. No.: A137698 Molecular Weight: 229.91 EC Number: 201-332-0

GRADE & PURITY ≥98%(GC)

Synonyms

Benzene, 1,3-dichloro-2-(dichloromethyl)- | 1,3-Dichloro-2-(dichloromethyl)benzene | 2,6-Dichlorobenzal chloride | ALPHA,ALPHA,2,6-TETRACHLOROTOLUENE | 2,6-DICHLOROBENZALCHLORIDE | 2,6-Dichlorobenzylidene chloride | alpha,alpha-2,6-Tetrachlorotoluene

Storage

Protected from light,Room temperature

Shipped In

Normal

Overview

It is a halogenated hydrocarbon.

Specifications

Synonyms

Benzene, 1, 3-dichloro-2-(dichloromethyl)- | 1, 3-Dichloro-2-(dichloromethyl)benzene | 2, 6-Dichlorobenzal chloride | ALPHA, ALPHA, 2, 6-TETRACHLOROTOLUENE | 2, 6-DICHLOROBENZALCHLORIDE | 2, 6-Dichlorobenzylidene chloride | alpha, alpha-2, 6-Tetrachlorotoluene

Specifications & Purity

≥98%(GC)

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488180127
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180127
• Canonical Smiles: C1=CC(=C(C(=C1)Cl)C(Cl)Cl)Cl
• IUPAC Name: 1,3-dichloro-2-(dichloromethyl)benzene
• InChIKey: QQPXXHAEIGVZKQ-UHFFFAOYSA-N
• INCHI: 1S/C7H4Cl4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,7H
• Isomeric SMILES: C1=CC(=C(C(=C1)Cl)C(Cl)Cl)Cl
• UN Number: 3265
• Packing Group: I
• Molecular Weight: 229.91
• Reaxy-Rn: 908809
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=908809&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Aryl chlorides Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,3-dichlorobenzene - Aryl halide - Aryl chloride - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

• Sensitivity: Light sensitive
• Molecular Weight: 229.900 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 229.904 Da
• Monoisotopic Mass: 227.907 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 116.000
• 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