Pentachlorobenzene - analytical standard , CAS No.608-93-5

CAS: 608-93-5 Cat. No.: P114861 分子式: HC₆Cl₅ 分子量: 250.34 Beilstein Registry Number: 1911550 EC番号: 210-172-0

GRADE & PURITY Analytical standard

Synonyms

DTXSID7024247 | PENTACHLOROBENZENE | QCB | 2,3,4,5,6-PENTACHLOROBENZENE | EN300-19630 | C18141 | CDS1_000148 | EINECS 210-172-0 | Benzene, 1,2,3,4,5-pentachloro- | AKOS009031527 | MLS002454433 | RCRA waste number U183 | SR-01000645029-1 | HMS548G16 | D62G

Storage

Room temperature

Shipped In

FedEx DG Service

概要

It was used to prepare tetrachlorobenzene by photolysis.

Specifications

同義語

DTXSID7024247 | PENTACHLOROBENZENE | QCB | 2,3,4,5,6-PENTACHLOROBENZENE | EN300-19630 | C18141 | CDS1_000148 | EINECS 210-172-0 | Benzene, 1,2,3,4,5-pentachloro- | AKOS009031527 | MLS002454433 | RCRA waste number U183 | SR-01000645029-1 | HMS548G16 | D62G

仕様と純度

analytical standard

保管条件

Room temperature

入荷

FedEx DG Service

等級

分析用標準物質

名前と識別子

パブケム・シド

508812340

カノニカル・スマイル

C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl

IUPAC Name

1,2,3,4,5-pentachlorobenzene

InChIKey

CEOCDNVZRAIOQZ-UHFFFAOYSA-N

INCHI

1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H

異性体SMILES

C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl

WGKドイツ

3

RTECS

DA6640000

UN番号

3077

包装グループ

III

分子量

250.34

Beilstein

1911550

Reaxy-Rn

1911550

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1911550&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 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 chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• External Descriptors: pentachlorobenzenes

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

関連ターゲット（人間）

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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Homo sapiens (32628 Activities)

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作用メカニズム

化学的性質と物理的性質

• 沸点（°C）: 275-277°C
• 融点（°C）: 84-87°C
• 分子量: 250.300 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 249.849 Da
• Monoisotopic Mass: 247.852 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 125.000
• 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