PCB No 29 - analytical standard , CAS No.15862-07-4

CAS: 15862-07-4 Cat. No.: P115143 분자식: C₁₂H₇Cl₃ 분자량: 257.54 Beilstein Registry Number: 1961528 EC 번호: 630-494-9

GRADE & PURITY Analytical standard

Synonyms

2,4,5-TRICHLOROBIPHENYL|15862-07-4|1,1'-Biphenyl, 2,4,5-trichloro-|Biphenyl, 2,4,5-trichloro-|1,2,4-trichloro-5-phenylbenzene|2,4,5-Trichloro-1,1'-biphenyl|UNII-V66M3S37YW|PCB 29|V66M3S37YW|DTXSID0073405|PCB No 29|1,1'-Biphenyl, 2,4,5-trichloro-; Biphenyl

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

동의어

2,4,5-TRICHLOROBIPHENYL | 15862-07-4 | 1,1'-Biphenyl, 2,4,5-trichloro- | Biphenyl, 2,4,5-trichloro- | 1,2,4-trichloro-5-phenylbenzene | 2,4,5-Trichloro-1,1'-biphenyl | UNII-V66M3S37YW | PCB 29 | V66M3S37YW | DTXSID0073405 | PCB No 29 | 1,1'-Biphenyl, 2,4,5-trichloro-; Biphenyl

사양 및 순도

analytical standard

보관 조건

Room temperature

배송

FedEx DG Service

등급

분석 표준물질

이름과 식별자

• Pubchem Sid: 528755347
• 정식 스마일: C1=CC=C(C=C1)C2=CC(=C(C=C2Cl)Cl)Cl
• IUPAC Name: 1,2,4-trichloro-5-phenylbenzene
• InChIKey: VGVIKVCCUATMNG-UHFFFAOYSA-N
• INCHI: 1S/C12H7Cl3/c13-10-7-12(15)11(14)6-9(10)8-4-2-1-3-5-8/h1-7H
• 이성체 SMILES: C1=CC=C(C=C1)C2=CC(=C(C=C2Cl)Cl)Cl
• WGK 독일: 3
• UN 번호: 3432
• 분자량: 257.54
• Beilstein: 1961528
• Reaxy-Rn: 1961528
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1961528&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Level5 Chlorinated biphenyls
          • Level6 Polychlorinated biphenyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 발화점(°F): >100 °C
• 발화점(°C): >100°C
• 분자량: 257.500 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 255.961 Da
• Monoisotopic Mass: 255.961 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 201.000
• 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

참고 문헌

1. Cuizhong Zhang, Hongjie Liu, Wanting Nong, Jinyun Peng, Liwei Wang, Liya Zhou.  (2022)  A photoelectrochemical aptasensor based on promising Z‑scheme for monitoring 3,3′,4,4′-tetrachlorobiphenyl in coral reef fish.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2022.131979]

2. 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]

3. Cancan Li, Zeyu Song, Manting Huang, Yanhong Zheng, Chunke Nong, Tinghao Jiang, Zhanji Li, Hongyan Liu, Zhongsheng Yi.  (2024)  The molecular mechanisms of TRβ receptor interaction with polychlorinated biphenyls: A multispectral and computational exploration.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:39340948] [10.1016/j.saa.2024.125216]

4. Chunke Nong, Zhanji Li, Manting Huang, Tinghao Jiang, Haimei Yang, Chen Su, Lujian Mo, Hanqian Ye, Zhongsheng Yi.  (2025)  Molecular mechanism of TRα endocrine disruption induced by polychlorinated biphenyls and major metabolites: A combination of computational simulation and spectroscopic analysis.  JOURNAL OF MOLECULAR STRUCTURE,      [PMID:] [10.1016/j.molstruc.2025.144727]