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

CAS: 608-93-5 Cat. No.: P114861 Fórmula: HC₆Cl₅ Peso molecular: 250.34 Beilstein Registry Number: 1911550 Número EC: 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

Descripción general

It was used to prepare tetrachlorobenzene by photolysis.

Specifications

Sinónimos

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

Especificaciones y pureza

analytical standard

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

Grado

Patrón analítico

Nombres e identificadores

• Pubchem Sid: 508812340
• Sonrisas canónicas: 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
• Isómeros SMILES: C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
• WGK Alemania: 3
• RTECS: DA6640000
• Número ONU: 3077
• Grupo de embalaje: III
• Peso molecular: 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
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de ebullición (°C): 275-277°C
• Punto de fusión (°C): 84-87°C
• Peso molecular: 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

Referencias

1. Jun Zhang, Xujiao Xie, Qing Li, Ji Wang, Shuai Zhang.  (2023)  Combined toxic effects of TiO2 nanoparticles and organochlorines on Chlorella pyrenoidosa in karst area natural waters.  AQUATIC TOXICOLOGY,      [PMID:36863153] [10.1016/j.aquatox.2023.106442]

2. Wan Qiu Xia, Su Han Wang, Yin Liang Wu, Jian Ping Wang.  (2023)  Synthesis of magnetic molecularly imprinted microsphere and development of an enhanced semi-homogeneous method for detection of pentachlorophenol in fish.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2023.108512]

3. Luyi Chen, Junlong Huang, Yueru Shi, Xiaoru Peng, Yixin Kuang, Suxin Zhou, Juan Zheng, Xin Yang, Gangfeng Ouyang.  (2021)  Polystyrene-based nanospheres with controllable microstructures for exceptional solid phase microextraction of organic pollutants.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2021.132527]

4. Jianping Ye, Qing Zhou, Zhihong Yan, Kang Li.  (2021)  Preparation of multicolor luminescence Schiff-base compound based on solvent control and its application in the detection of pentachloronitrobenzene.  ANALYTICA CHIMICA ACTA,      [PMID:34482876] [10.1016/j.aca.2021.338794]

5. Yueyue Shen, Shilin Zhao, Yue Li, Qian Liu, Chongdi Ma, Hui Mao, Yang Liao, Jun Ma.  (2017)  A feasible approach to dispose of soil washing wastes: adsorptive removal of chlorobenzene compounds in aqueous solutions using humic acid modified with monoolein (HA–M).  RSC Advances,  7  (16): (9662-9668).  [PMID:] [10.1039/C6RA17949E]

6. Li Yong-Fang, Yang Zhong-Zhi, Fan Jing, Zhu Yong.  (2013)  Occurrence of Higher Chlorinated Benzenes in Livers of Grass Carp and Common Carp Collected from Markets of Xinxiang, China.  BULLETIN OF ENVIRONMENTAL CONTAMINATION AND TOXICOLOGY,  91  (5): (522-525).  [PMID:24042841] [10.1007/s00128-013-1102-8]

7. Li Yongfang, Yang Zhongzhi, Kong Xiaoduo, He Guangjie.  (2011)  Occurrence and characterization of selected organochlorine contaminants in outdoor dust collected from Xinxiang, a fast developing city in North China.  ENVIRONMENTAL MONITORING AND ASSESSMENT,  184  (5): (3085-3094).  [PMID:21713482] [10.1007/s10661-011-2173-9]