2,3',4'-Trichloroacetophenone - ≥98% , CAS No.42981-08-8

CAS: 42981-08-8 Cat. No.: T161500 Formula: C₈H₅Cl₃O Molecular Weight: 223.48 Beilstein Registry Number: 7(4)645 EC Number: 610-094-0 PubChem CID: 316188

GRADE & PURITY ≥98%

Synonyms

Z56896209 | 2,3',4'-Trichloroacetophenone | 3,4-Dichlorophenacyl Chloride | SCHEMBL5005689 | DTXSID50311496 | SY049505 | FT-0639822 | MFCD03970382 | EN300-02022 | NSC 243689 | 2-chloro-1-(3,4-dichlorophenyl)ethan-1-one | AS-38550 | T1965 | NSC243689 | NSC

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Z56896209 | 2,3',4'-Trichloroacetophenone | 3,4-Dichlorophenacyl Chloride | SCHEMBL5005689 | DTXSID50311496 | SY049505 | FT-0639822 | MFCD03970382 | EN300-02022 | NSC 243689 | 2-chloro-1-(3,4-dichlorophenyl)ethan-1-one | AS-38550 | T1965 | NSC243689 | NSC

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488189460

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488189460

Canonical Smiles

C1=CC(=C(C=C1C(=O)CCl)Cl)Cl

IUPAC Name

2-chloro-1-(3,4-dichlorophenyl)ethanone

InChIKey

BYTZWANJVUAPNO-UHFFFAOYSA-N

INCHI

1S/C8H5Cl3O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3H,4H2

Isomeric SMILES

C1=CC(=C(C=C1C(=O)CCl)Cl)Cl

PubChem CID

316188

Molecular Weight

223.48

Beilstein

7(4)645

Reaxy-Rn

2047317

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Dichlorobenzenes Benzoyl derivatives Aryl alkyl ketones Aryl chlorides Alpha-chloroketones Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - 1,2-dichlorobenzene - Aryl alkyl ketone - Chlorobenzene - Halobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Alpha-chloroketone - Alpha-haloketone - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in methanol.
• Boil Point(°C): 171-173°/15mmHg
• Melt Point(°C): 43-45°C
• Molecular Weight: 223.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• 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: 172.000
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

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 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 42981-08-8, the molecular formula is C8H5Cl3O, and the molecular weight is 223.48 g/mol. InChIKey BYTZWANJVUAPNO-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.