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

CAS: 2051-61-8 Cat. No.: P115130 分子式: C₁₂H₉Cl 分子量: 188.65 Beilstein Registry Number: 1863135 EC番号: 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

同義語

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

仕様と純度

analytical standard

保管条件

Room temperature

入荷

Normal

等級

分析用標準物質

名前と識別子

• パブケム・シド: 528758771
• カノニカル・スマイル: 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
• 異性体SMILES: C1=CC=C(C=C1)C2=CC(=CC=C2)Cl
• WGKドイツ: 3
• RTECS: DV2072000
• UN番号: 3432
• 分子量: 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
    • 分類 Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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

参考文献

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]