2,6-Dichlorophenylacetonitrile - ≥98% , CAS No.3215-64-3

CAS: 3215-64-3 Cat. No.: D122859 分子式: C₈H₅Cl₂N 分子量: 186.04 Beilstein Registry Number: 1910482 EC番号: 221-730-8

GRADE & PURITY ≥98%

Synonyms

Acetonitrile,6-dichlorophenyl)- | BBL011912 | DTXSID6047444 | NSC 6243 | STK802614 | 2,6-Dichlorobenzeneacetonitrile | NCIOpen2_000517 | YDY3AJ66GX | SCHEMBL779716 | 2-(2,6-dichlorophenyl)acetonitrile | AKOS001051962 | NSC72901 | NSC-72901 | 2, 6dichlorop

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

Acetonitrile,6-dichlorophenyl)- | BBL011912 | DTXSID6047444 | NSC 6243 | STK802614 | 2,6-Dichlorobenzeneacetonitrile | NCIOpen2_000517 | YDY3AJ66GX | SCHEMBL779716 | 2-(2,6-dichlorophenyl)acetonitrile | AKOS001051962 | NSC72901 | NSC-72901 | 2, 6dichlorop

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

• パブケム・シド: 504755094
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504755094
• カノニカル・スマイル: C1=CC(=C(C(=C1)Cl)CC#N)Cl
• IUPAC Name: 2-(2,6-dichlorophenyl)acetonitrile
• InChIKey: AOEJUUCUKRUCEF-UHFFFAOYSA-N
• INCHI: 1S/C8H5Cl2N/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4H2
• 異性体SMILES: C1=CC(=C(C(=C1)Cl)CC#N)Cl
• WGKドイツ: 3
• 分子量: 186.04
• Beilstein: 1910482
• Reaxy-Rn: 1910482
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1910482&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzyl cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl cyanides
• Alternative Parents: Dichlorobenzenes Aryl chlorides Nitriles Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl-cyanide - 1,3-dichlorobenzene - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by a phenyl group.
• 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

• 溶解度: Soluble in Methanol
• 融点（°C）: 74-77°C
• 分子量: 186.030 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 184.98 Da
• Monoisotopic Mass: 184.98 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 162.000
• 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. Di Zhang, Tom Bond, Mingli Li, Shengkun Dong, Yang Pan, Erdeng Du, Rong Xiao, Wenhai Chu.  (2021)  Ozonation Treatment Increases Chlorophenylacetonitrile Formation in Downstream Chlorination or Chloramination.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:33595294] [10.1021/acs.est.0c07853]

2. Di Zhang, Wenhai Chu, Yun Yu, Stuart W. Krasner, Yang Pan, Jun Shi, Daqiang Yin, Naiyun Gao.  (2018)  Occurrence and Stability of Chlorophenylacetonitriles: A New Class of Nitrogenous Aromatic DBPs in Chlorinated and Chloraminated Drinking Waters.  Environmental Science & Technology Letters,      [PMID:] [10.1021/acs.estlett.8b00220]

3. Mansu Yang, Di Zhang, Wenhai Chu.  (2023)  Adsorption of highly toxic chlorophenylacetonitriles on typical microplastics in aqueous solutions: Kinetics, isotherm, impact factors and mechanism.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:37023804] [10.1016/j.scitotenv.2023.163261]

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.

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 3215-64-3, the molecular formula is C8H5Cl2N, and the molecular weight is 186.04 g/mol. InChIKey AOEJUUCUKRUCEF-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.