1,3-Bis(trichloromethyl)benzene - ≥98% , CAS No.881-99-2

CAS: 881-99-2 Cat. No.: B304827 Molecular Weight: 312.83 EC Number: 212-923-8

GRADE & PURITY ≥98%

Synonyms

DTXSID00236822 | NSC41882 | NSC-41882 | m-Xylene,.alpha.,.alpha.,.alpha.',.alpha.',.alpha.'-hexachloro- | F8889-5147 | alpha,alpha,alpha,alpha',alpha',alpha'-Hexachloro-m-xylene | 3-(Trichloromethyl)benzotrichloride | BBL002998 | InChI=1/C8H4Cl6/c9-7(10,1

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

DTXSID00236822 | NSC41882 | NSC-41882 | m-Xylene, .alpha., .alpha., .alpha.', .alpha.', .alpha.'-hexachloro- | F8889-5147 | alpha, alpha, alpha, alpha', alpha', alpha'-Hexachloro-m-xylene | 3-(Trichloromethyl)benzotrichloride | BBL002998 | InChI=1/C8H4Cl6/c9-7(10, 1

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
• IUPAC Name: 1,3-bis(trichloromethyl)benzene
• InChIKey: GGZIUXGYCNYNNV-UHFFFAOYSA-N
• INCHI: 1S/C8H4Cl6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H
• Isomeric SMILES: C1=CC(=CC(=C1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
• Molecular Weight: 312.83
• Reaxy-Rn: 2214335
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2214335&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Refractive Index: 1.584
• Flash Point(°C): 38°C
• Boil Point(°C): 305.8°C
• Melt Point(°C): 38 °C
• Molecular Weight: 312.800 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 311.841 Da
• Monoisotopic Mass: 309.844 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 171.000
• 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