PCB No 2 - analytical standard , CAS No.2051-61-8

CAS: 2051-61-8 Cat. No.: P115130 Formula: C₁₂H₉Cl Molecular Weight: 188.65 Beilstein Registry Number: 1863135 EC Number: 218-126-1

GRADE & PURITY Analytical standard

Synonyms

1,1'-Biphenyl,3-chloro- | 3-Chloro[1,1'-biphenyl] | 3-monochloro-1,1'-biphenyl | 3-Chlorbiphenyl | CAA05161 | MFCD00013633 | WLQ4633SJY | 1,1'-Biphenyl, 3-monochloro- | 3-Chlorodiphenyl | PCB No 2, analytical standard | 1-chloranyl-3-phenyl-benzene | DTXC

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1,1'-Biphenyl,3-chloro- | 3-Chloro[1,1'-biphenyl] | 3-monochloro-1,1'-biphenyl | 3-Chlorbiphenyl | CAA05161 | MFCD00013633 | WLQ4633SJY | 1,1'-Biphenyl, 3-monochloro- | 3-Chlorodiphenyl | PCB No 2, analytical standard | 1-chloranyl-3-phenyl-benzene | DTXC

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Pubchem Sid: 528758771
• Canonical Smiles: C1=CC=C(C=C1)C2=CC(=CC=C2)Cl
• IUPAC Name: 1-chloro-3-phenylbenzene
• InChIKey: NMWSKOLWZZWHPL-UHFFFAOYSA-N
• INCHI: 1S/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H
• Isomeric SMILES: C1=CC=C(C=C1)C2=CC(=CC=C2)Cl
• WGK Germany: 3
• RTECS: DV2072000
• UN Number: 3432
• Molecular Weight: 188.65
• Beilstein: 1863135
• Reaxy-Rn: 1863135
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1863135&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorinated biphenyls
• Alternative Parents: Chlorobenzenes Aryl chlorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorinated 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 chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moiety.
• External Descriptors: monochlorobiphenyl

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: 188.650 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 188.039 Da
• Monoisotopic Mass: 188.039 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 149.000
• 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

1. Xiaoying Feng, Yixin Kuang, Suxin Zhou, Juan Zheng, Gangfeng Ouyang.  (2023)  New insights into the effects of isomeric chlorine substitution on microstructures and enrichment capacities of functionalized polystyrene nanospheres.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2023.146887]

2. 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]

3. Cuizhong Zhang, Peican Chen, Liya Zhou, Jinyun Peng.  (2021)  Photoelectrochemical detection for 3,3′,4,4′-tetrachlorobiphenyl in fish based on synergistic effects by Schottky junction and sensitization.  FOOD CHEMISTRY,      [PMID:34274703] [10.1016/j.foodchem.2021.130490]