3,4-Dichlorophenylacetylene - ≥97% , CAS No.556112-20-0

CAS: 556112-20-0 Cat. No.: D469350 分子式: C₈H₄Cl₂ 分子量: 171.02 EC番号: 625-339-7

GRADE & PURITY ≥97%

Synonyms

1,2-dichloro-4-ethynylbenzene | 1,2-Dichloro-4-ethynyl-Benzene | AB93365 | 3,4-Dichlorophenylacetylene, 97% | EN300-1254858 | A18903 | FT-0647186 | D84161 | DTXSID70657328 | 3,4-Dichlorophenylacetylene | Benzene, 1,2-dichloro-4-ethynyl- | MJHFEHXRVNTQIL-U

Storage

Room temperature

Specifications

同義語

1,2-dichloro-4-ethynylbenzene | 1,2-Dichloro-4-ethynyl-Benzene | AB93365 | 3,4-Dichlorophenylacetylene, 97% | EN300-1254858 | A18903 | FT-0647186 | D84161 | DTXSID70657328 | 3,4-Dichlorophenylacetylene | Benzene, 1,2-dichloro-4-ethynyl- | MJHFEHXRVNTQIL-U

仕様と純度

≥97%

保管条件

Room temperature

純度

≥97%

名前と識別子

• パブケム・シド: 488200956
• カノニカル・スマイル: C#CC1=CC(=C(C=C1)Cl)Cl
• IUPAC Name: 1,2-dichloro-4-ethynylbenzene
• InChIKey: MJHFEHXRVNTQIL-UHFFFAOYSA-N
• INCHI: 1S/C8H4Cl2/c1-2-6-3-4-7(9)8(10)5-6/h1,3-5H
• 異性体SMILES: C#CC1=CC(=C(C=C1)Cl)Cl
• 分子量: 171.02
• Reaxy-Rn: 9386451
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9386451&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: Aryl chlorides Acetylides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,2-dichlorobenzene - Aryl halide - Aryl chloride - Acetylide - Hydrocarbon derivative - 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

• 融点（°C）: 38-42 °C
• 分子量: 171.020 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 169.969 Da
• Monoisotopic Mass: 169.969 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 156.000
• 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

参考文献

1. Xiangjuan Ma, Yan Yan, Qizhou Dai, Jianxian Gao, Shengjue Liu, Yijing Xia.  (2021)  Energy-efficient pulse electrochemical oxidation of Acid Blue 9 using a Ti/SnO2-Sb/α,β-Polytetrafluoroethylene-Fe-PbO2 electrode: Kinetics, mass transfer and mechanism.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2021.119775]

よくある質問

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 556112-20-0, the molecular formula is C8H4Cl2, and the molecular weight is 171.02 g/mol. InChIKey MJHFEHXRVNTQIL-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.