PCB No 149 - 100 ug/mL in Isooctane , CAS No.38380-04-0

CAS: 38380-04-0 Cat. No.: P128497 Formula: C₁₂H₄Cl₆ Molecular Weight: 360.88 EC Number: 634-834-7

GRADE & PURITY 100 ug/mL in Isooctane

Synonyms

2,2',3,4',5',6-HEXACHLOROBIPHENYL|38380-04-0|PCB 149|PCB-149|PCB No 149|2,2',3,4',5',6-Hexachloro-1,1'-biphenyl|UNII-5JNS37UVGI|5JNS37UVGI|1,1'-Biphenyl, 2,2',3,4',5',6-hexachloro-|PCB149|1,2,4-trichloro-3-(2,4,5-trichlorophenyl)benzene|CB149|CB 149|DTXSI

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2,2',3,4',5',6-HEXACHLOROBIPHENYL | 38380-04-0 | PCB 149 | PCB-149 | PCB No 149 | 2,2',3,4',5',6-Hexachloro-1,1'-biphenyl | UNII-5JNS37UVGI | 5JNS37UVGI | 1,1'-Biphenyl, 2,2',3,4',5',6-hexachloro- | PCB149 | 1,2,4-trichloro-3-(2,4,5-trichlorophenyl)benzene | CB149 | CB 149 | DTXSI

Specifications & Purity

100 ug/mL in Isooctane

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

Canonical Smiles

C1=CC(=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl

IUPAC Name

1,2,4-trichloro-3-(2,4,5-trichlorophenyl)benzene

InChIKey

LKHLFUVHHXCNJH-UHFFFAOYSA-N

INCHI

1S/C12H4Cl6/c13-6-1-2-7(14)12(18)11(6)5-3-9(16)10(17)4-8(5)15/h1-4H

Isomeric SMILES

C1=CC(=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl

UN Number

3432

Molecular Weight

360.88

Reaxy-Rn

2471629

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2471629&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

Chemical and Physical Properties

• Molecular Weight: 360.900 g/mol
• XLogP3: 7.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 359.841 Da
• Monoisotopic Mass: 357.844 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 286.000
• 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