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

CAS: 13608-87-2 Cat. No.: T123265 Formule: Cl₃C₆H₂COCH₃ Poids moléculaire: 223.48 Beilstein Registry Number: 1948674 Numéro CE: 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

Synonymes

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

Spécifications et pureté

≥98%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%(GC)

Noms et identifiants

• Pubchem Sid: 488183003
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183003
• Sourires canoniques: 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
• Isomères SMILES: CC(=O)C1=C(C(=C(C=C1)Cl)Cl)Cl
• WGK Allemagne: 3
• PubChem CID: 26132
• Numéro ONU: 1759
• Groupe d'emballage: I
• Poids moléculaire: 223.48
• Beilstein: 1948674
• Reaxy-Rn: 1948674

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: 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
• 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

Cibles associées (humaines)

CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cibles associées (non humaines)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in Methanol
• Point d'ébullition (°C): 144 °C/8 mmHg
• Point de fusion (°C): 60-64°C
• Poids moléculaire: 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

Foire aux questions

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.