PCB 4 - ≥98% , CAS No.13029-08-8

CAS: 13029-08-8 Cat. No.: P140842 Formula: C₁₂H₈Cl₂ Molecular Weight: 223.1 Beilstein Registry Number: 974158 EC Number: 630-493-3

GRADE & PURITY ≥98%

Synonyms

2,2'-Dichlorobiphenyl|13029-08-8|1,1'-Biphenyl, 2,2'-dichloro-|o,o'-Dichlorobiphenyl|2,2'-Dichlorodiphenyl|1-chloro-2-(2-chlorophenyl)benzene|Biphenyl, 2,2'-dichloro-|PCB 4|2,2'-DICHLORO-1,1'-BIPHENYL|2,2'-Dichlorbiphenyl|NSC 59902|DTXSID4044533|UNII-1433

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2,2'-Dichlorobiphenyl | 13029-08-8 | 1,1'-Biphenyl, 2,2'-dichloro- | o,o'-Dichlorobiphenyl | 2,2'-Dichlorodiphenyl | 1-chloro-2-(2-chlorophenyl)benzene | Biphenyl, 2,2'-dichloro- | PCB 4 | 2,2'-DICHLORO-1,1'-BIPHENYL | 2,2'-Dichlorbiphenyl | NSC 59902 | DTXSID4044533 | UNII-1433

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

504753311

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504753311

Canonical Smiles

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

IUPAC Name

1-chloro-2-(2-chlorophenyl)benzene

InChIKey

JAYCNKDKIKZTAF-UHFFFAOYSA-N

INCHI

1S/C12H8Cl2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H

Isomeric SMILES

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

UN Number

2315

Packing Group

II

Molecular Weight

223.1

Beilstein

974158

Reaxy-Rn

974158

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=974158&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

• Molecular Weight: 223.090 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 222 Da
• Monoisotopic Mass: 222 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 161.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 13029-08-8, the molecular formula is C12H8Cl2, and the molecular weight is 223.1 g/mol. InChIKey JAYCNKDKIKZTAF-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.