3,4-Dichlorobiphenyl (PCB 12) - analytical standard , CAS No.2974-92-7

CAS: 2974-92-7 Cat. No.: P115136 Molecular Weight: 223.1 EC Number: 630-498-0

GRADE & PURITY Analytical standard

Synonyms

Q27286738 | DTXSID6073310 | SCHEMBL1443418 | 1,1'-Biphenyl, 3,4-dichloro- | Biphenyl,4-dichloro- | UNII-PSW7P9K6HP | InChI=1/C12H8Cl2/c13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-8 | PSW7P9K6HP | 4-Phenyl-1,2-dichlorobenzene | 3,1'-biphenyl | 1,2-dichloro-4-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Q27286738 | DTXSID6073310 | SCHEMBL1443418 | 1, 1'-Biphenyl, 3, 4-dichloro- | Biphenyl, 4-dichloro- | UNII-PSW7P9K6HP | InChI=1/C12H8Cl2/c13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-8 | PSW7P9K6HP | 4-Phenyl-1, 2-dichlorobenzene | 3, 1'-biphenyl | 1, 2-dichloro-4-

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Pubchem Sid: 528757892
• Canonical Smiles: C1=CC=C(C=C1)C2=CC(=C(C=C2)Cl)Cl
• IUPAC Name: 1,2-dichloro-4-phenylbenzene
• InChIKey: ZGHQUYZPMWMLBM-UHFFFAOYSA-N
• INCHI: 1S/C12H8Cl2/c13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-8H
• Isomeric SMILES: C1=CC=C(C=C1)C2=CC(=C(C=C2)Cl)Cl
• UN Number: 3432
• Molecular Weight: 223.1
• Reaxy-Rn: 1946798
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1946798&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: Dichlorobenzenes Aryl chlorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Polychlorinated biphenyl - 1,2-dichlorobenzene - 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: 223.090 g/mol
• XLogP3: 5.300
• 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: 175.000
• 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

References

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2. Xiaowan Zhang, Lizhen Han, Mengyuan Li, Peige Qin, Dan Li, Qian Zhou, Minghua Lu, Zongwei Cai.  (2021)  Nitrogen-rich carbon nitride as solid-phase microextraction fiber coating for high-efficient pretreatment of polychlorinated biphenyls from environmental samples.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:34749185] [10.1016/j.chroma.2021.462655]

3. Wei Guo, Yao Qin, Cheng Liu, Binbin Guo, Junhua Zou, Zenghong Xie, Ling Wu.  (2021)  Unveiling the intermediates/pathways towards photocatalytic dechlorination of 3,3′,4,4′-trtrachlorobiphenyl over Pd /TiO2(B) nanosheets.  APPLIED CATALYSIS B-ENVIRONMENTAL,      [PMID:] [10.1016/j.apcatb.2021.120526]

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5. Wenbin Li, Tongmeng Xing, Peng Zhang, Bin Chen, Zhuo Zhang, Baiyang Zhou, Ting Ding, Jing Li, Lunyong Zhang.  (2025)  A quadruple-functional photo-electrocatalyst for monitorable PCB-12 dechlorination during alkaline water splitting.  JOURNAL OF ALLOYS AND COMPOUNDS,      [PMID:] [10.1016/j.jallcom.2025.183469]

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