2,4,6-Trichlorobiphenyl - analytical standard , CAS No.35693-92-6

CAS: 35693-92-6 Cat. No.: P115144 Molecular Weight: 257.54 EC Number: 621-526-2

GRADE & PURITY Analytical standard

Synonyms

2,4,6-TRICHLOROBIPHENYL|35693-92-6|2,4,6-Trichloro-1,1'-biphenyl|1,3,5-trichloro-2-phenylbenzene|1,1'-Biphenyl, 2,4,6-trichloro-|2,4,6-Tcb|UNII-0BYA65Q6C2|0BYA65Q6C2|PCB 30|DTXSID7073482|PCB No. 30 100 microg/mL in Isooctane|1,1'-Biphenyl, 2,4,6-trichloro

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 4, 6-TRICHLOROBIPHENYL | 35693-92-6 | 2, 4, 6-Trichloro-1, 1'-biphenyl | 1, 3, 5-trichloro-2-phenylbenzene | 1, 1'-Biphenyl, 2, 4, 6-trichloro- | 2, 4, 6-Tcb | UNII-0BYA65Q6C2 | 0BYA65Q6C2 | PCB 30 | DTXSID7073482 | PCB No. 30 100 microg/mL in Isooctane | 1, 1'-Biphenyl, 2, 4, 6-trichloro

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=C(C=C(C=C2Cl)Cl)Cl
• IUPAC Name: 1,3,5-trichloro-2-phenylbenzene
• InChIKey: MTLMVEWEYZFYTH-UHFFFAOYSA-N
• INCHI: 1S/C12H7Cl3/c13-9-6-10(14)12(11(15)7-9)8-4-2-1-3-5-8/h1-7H
• Isomeric SMILES: C1=CC=C(C=C1)C2=C(C=C(C=C2Cl)Cl)Cl
• UN Number: UN 3265
• Packing Group: II
• Molecular Weight: 257.54
• Reaxy-Rn: 2050774
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2050774&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Level5 Chlorinated biphenyls
          • Level6 Polychlorinated biphenyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Chlorinated biphenyls
• Direct Parent: Polychlorinated biphenyls
• Alternative Parents: Chlorobenzenes Aryl chlorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Polychlorinated biphenyl - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl 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

• Flash Point(°C): -4°C
• Molecular Weight: 257.500 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 255.961 Da
• Monoisotopic Mass: 255.961 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 189.000
• 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