2',3',4'-Trichloroacetophenone - ≥98%(GC) , CAS No.13608-87-2

CAS: 13608-87-2 Cat. No.: T123265 分子式: Cl₃C₆H₂COCH₃ 分子量: 223.48 Beilstein Registry Number: 1948674 EC番号: 237-092-9 PubChem CID: 26132

GRADE & PURITY ≥98%(GC)

Synonyms

2',3',4'-TRICHLOROACETOPHENONE | 2',3',4'-trichloro-acetophenone | 2,3,4-Trichloroacetophenone | 1-(2,3,4-Trichlorophenyl)ethanone | 8HVD33N785 | 1-(2,3,4-trichlorophenyl)ethan-1-one | DTXSID2022256 | 1-(2,3,4-trichlorophenyl)-Ethanone

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

2',3',4'-TRICHLOROACETOPHENONE | 2',3',4'-trichloro-acetophenone | 2,3,4-Trichloroacetophenone | 1-(2,3,4-Trichlorophenyl)ethanone | 8HVD33N785 | 1-(2,3,4-trichlorophenyl)ethan-1-one | DTXSID2022256 | 1-(2,3,4-trichlorophenyl)-Ethanone

仕様と純度

≥98%(GC)

保管条件

Room temperature

入荷

Normal

純度

≥98%(GC)

名前と識別子

パブケム・シド

488183003

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488183003

カノニカル・スマイル

CC(=O)C1=C(C(=C(C=C1)Cl)Cl)Cl

IUPAC Name

1-(2,3,4-trichlorophenyl)ethanone

InChIKey

BXJZZJYNVIDEKG-UHFFFAOYSA-N

INCHI

1S/C8H5Cl3O/c1-4(12)5-2-3-6(9)8(11)7(5)10/h2-3H,1H3

異性体SMILES

CC(=O)C1=C(C(=C(C=C1)Cl)Cl)Cl

WGKドイツ

3

PubChem CID

26132

UN番号

1759

包装グループ

I

分子量

223.48

Beilstein

1948674

Reaxy-Rn

1948674

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones Benzoyl derivatives Aryl alkyl ketones Chlorobenzenes Aryl chlorides Vinylogous halides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - Benzoyl - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Vinylogous halide - Organochloride - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in Methanol
• 沸点（°C）: 144 °C/8 mmHg
• 融点（°C）: 60-64°C
• 分子量: 223.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 221.941 Da
• Monoisotopic Mass: 221.941 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 183.000
• 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

よくある質問

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). 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 13608-87-2, the molecular formula is C8H5Cl3O, and the molecular weight is 223.48 g/mol. InChIKey BXJZZJYNVIDEKG-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.