2-Bromo-4′-chloroacetophenone - ≥98%(GC) , CAS No.536-38-9

CAS: 536-38-9 Cat. No.: B135176 分子式: C₈H₆BrClO 分子量: 233.49 Beilstein Registry Number: 7285 EC番号: 208-631-5

GRADE & PURITY ≥98%(GC)

Synonyms

alpha-Bromo-4-chloroacetophenone | 2-Bromo-4'-chloroacetophenone | 2-Bromo-1-(4-chlorophenyl)ethanone | p-Chlorophenacyl bromide | 4-Chlorophenacyl bromide | 2-Bromo-1-(4-Chlorophenyl)Ethan-1-One | Ethanone, 2-bromo-1-(4-chlorophenyl)- | 4'-Chlorophenacyl

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

同義語

alpha-Bromo-4-chloroacetophenone | 2-Bromo-4'-chloroacetophenone | 2-Bromo-1-(4-chlorophenyl)ethanone | p-Chlorophenacyl bromide | 4-Chlorophenacyl bromide | 2-Bromo-1-(4-Chlorophenyl)Ethan-1-One | Ethanone, 2-bromo-1-(4-chlorophenyl)- | 4'-Chlorophenacyl

仕様と純度

≥98%(GC)

保管条件

Room temperature,Desiccated

入荷

Normal

純度

≥98%(GC)

名前と識別子

パブケム・シド

508808331

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/508808331

カノニカル・スマイル

C1=CC(=CC=C1C(=O)CBr)Cl

IUPAC Name

2-bromo-1-(4-chlorophenyl)ethanone

InChIKey

FLAYZKKEOIAALB-UHFFFAOYSA-N

INCHI

1S/C8H6BrClO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2

異性体SMILES

C1=CC(=CC=C1C(=O)CBr)Cl

WGKドイツ

2

RTECS

AM5978800

UN番号

3261

包装グループ

III

分子量

233.49

Beilstein

7285

Reaxy-Rn

607603

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=607603&ln=

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: Benzoyl derivatives Aryl alkyl ketones Chlorobenzenes Aryl chlorides Alpha-haloketones Organochlorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Alpha-haloketone - Hydrocarbon derivative - Organic oxide - Alkyl halide - Organohalogen compound - Organobromide - Organochloride - Alkyl bromide - 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

関連ターゲット（人間）

DNMT3A Tclin DNA (cytosine-5)-methyltransferase 3A (310 Activities)

Discover Target: DNMT3A

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

HepG2 (196354 Activities)

Explore this target

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Insoluble in water.
• 融点（°C）: 99 °C
• 分子量: 233.490 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 231.929 Da
• Monoisotopic Mass: 231.929 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 141.000
• 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