2,5-ジクロロベンゼンチオール - ≥98% , CAS No.5858-18-4

CAS: 5858-18-4 Cat. No.: D101770 分子式: Cl₂C₆H₃SH 分子量: 179.07 Beilstein Registry Number: 6(4)1617 EC番号: 227-486-9

GRADE & PURITY ≥98%

Synonyms

PS-8553｜2,5-ジクロロチオフェノール｜2,5-ジクロロベンゼンチオール, 98%｜チオフェノール,5-ジクロロ｜AKOS001387664｜H11785｜NSC49350｜W-105379｜2,5-ジクロロベンゼン-1-チオール｜EINECS 227-486-9｜Z56941088｜AC-10696｜NSC49350｜チオフェノール, 2,5-ジクロロ

Storage

Argon charged,Room temperature

Shipped In

ノーマル

概要

2,5-ジクロロベンゼンチオールは、相間移動触媒反応や塩素化ビフェニルメチルスルホニル代謝物を介した放射性標識アルキルアリールエーテルおよびスルフィドの合成に使用できる。

Specifications

同義語

PS-8553｜2,5-ジクロロチオフェノール｜2,5-ジクロロベンゼンチオール, 98%｜チオフェノール,5-ジクロロ｜AKOS001387664｜H11785｜NSC49350｜W-105379｜2,5-ジクロロベンゼン-1-チオール｜EINECS 227-486-9｜Z56941088｜AC-10696｜NSC49350｜チオフェノール, 2,5-ジクロロ

仕様と純度

≥98%

保管条件

Argon charged,Room temperature

入荷

ノーマル

純度

≥98%

名前と識別子

パブケム・シド

504755428

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504755428

カノニカル・スマイル

C1=CC(=C(C=C1Cl)S)Cl

IUPAC Name

2,5-dichlorobenzenethiol

InChIKey

QIULLHZMZMGGFH-UHFFFAOYSA-N

INCHI

1S/C6H4Cl2S/c7-4-1-2-5(8)6(9)3-4/h1-3,9H

異性体SMILES

C1=CC(=C(C=C1Cl)S)Cl

WGKドイツ

3

UN番号

2810

分子量

179.07

Beilstein

6(4)1617

Reaxy-Rn

2042866

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2042866&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Thiophenols Aryl chlorides Thiols Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Thiophenol - 1,4-dichlorobenzene - Aryl halide - Aryl chloride - Arylthiol - Hydrocarbon derivative - Organosulfur compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

化学的性質と物理的性質

• 感度: Air sensitive.
• 屈折率: 1.6
• 引火点（°F）: 235.4 °F
• 引火点（°C）: 113 °C
• 沸点（°C）: 112-116°C/50mmHg
• 融点（°C）: 22 °C
• 分子量: 179.070 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 177.941 Da
• Monoisotopic Mass: 177.941 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 97.100
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 5858-18-4, the molecular formula is C6H4Cl2S, and the molecular weight is 179.07 g/mol. InChIKey QIULLHZMZMGGFH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.