Pentachlorobenzene - ≥98% , CAS No.608-93-5

CAS: 608-93-5 Cat. No.: P140506 Formula: HC₆Cl₅ Molecular Weight: 250.34 Beilstein Registry Number: 1911550 EC Number: 210-172-0

GRADE & PURITY ≥98%

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

Store at 2-8°C,Argon charged

Shipped In

Wet ice,FedEx DG Service

Overview

It was used to prepare tetrachlorobenzene by photolysis.

Pentachlorobenzene was determined in the water samples by packed sorbent (MEPS) coupled directly to programmed temperature vaporizer-gas chromatography-mass spectrometry.

Specifications

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

Specifications & Purity

≥98%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice,FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

Pubchem Sid

508812341

Canonical Smiles

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

Isomeric SMILES

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

WGK Germany

3

RTECS

DA6640000

UN Number

3077

Packing Group

III

Molecular Weight

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
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Homo sapiens (32628 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Easily soluble in benzene, chloroform, and ether, insoluble in water.
• Sensitivity: Moisture sensitive
• Boil Point(°C): 275-277°C
• Melt Point(°C): 84-87°C
• Molecular Weight: 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