2-Bromo-4'-methylacetophenone - ≥97% , CAS No.619-41-0

CAS: 619-41-0 Cat. No.: M113665 分子式: C₉H₉BrO 分子量: 213.07 Beilstein Registry Number: 7309 EC番号: 210-595-0

GRADE & PURITY ≥97%

Synonyms

A8576 | p-Methylphenacyl bromide | AKOS000210356 | BDBM7878 | B2107 | AM20060696 | 2-Bromo-1-(p-methylphenyl)ethanone | 2-Bromo-4 inverted exclamation mark -methylacetophenone | 2-Bromo-4'-methylacetophenone | 2-bromo-4'-methyl-acetophenone | 2-Bromo-4-Me

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

概要

2-Bromo-4′-methylacetophenone is an α-bromoketone.

2-Bromo-4′-methylacetophenone was used in the general fluorous thiol quenching method.It was also used in the preparation of hydroxyquinolinone and N-derivatized carboxamides.

Specifications

同義語

A8576 | p-Methylphenacyl bromide | AKOS000210356 | BDBM7878 | B2107 | AM20060696 | 2-Bromo-1-(p-methylphenyl)ethanone | 2-Bromo-4 inverted exclamation mark -methylacetophenone | 2-Bromo-4'-methylacetophenone | 2-bromo-4'-methyl-acetophenone | 2-Bromo-4-Me

仕様と純度

≥97%

保管条件

Store at 2-8°C,Argon charged

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥97%

名前と識別子

• パブケム・シド: 504754356
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504754356
• カノニカル・スマイル: CC1=CC=C(C=C1)C(=O)CBr
• IUPAC Name: 2-bromo-1-(4-methylphenyl)ethanone
• InChIKey: KRVGXFREOJHJAX-UHFFFAOYSA-N
• INCHI: 1S/C9H9BrO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6H2,1H3
• 異性体SMILES: CC1=CC=C(C=C1)C(=O)CBr
• WGKドイツ: 3
• UN番号: 2811
• 包装グループ: III
• 分子量: 213.07
• Beilstein: 7309
• Reaxy-Rn: 607041
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=607041&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 Toluenes Alpha-haloketones Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Aryl alkyl ketone - Benzoyl - Toluene - Benzenoid - Monocyclic benzene moiety - Alpha-haloketone - Organic oxide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Alkyl halide - 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）

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Discover Target: EGFR

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

INSR Tclin Insulin receptor (5558 Activities)

Discover Target: INSR

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

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

Discover Target: DRD2

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

DRD3 Tclin Dopamine D3 receptor (14368 Activities)

Discover Target: DRD3

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

SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)

Discover Target: SRC

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

MAP2K1 Tclin Dual specificity mitogen-activated protein kinase kinase 1 (4127 Activities)

Discover Target: MAP2K1

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関連ターゲット（非人間）

Mapk1 Mitogen-activated protein kinase 1 (40 Activities)

Discover Target: Mapk1

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

Camkk2 Calcium/calmodulin-dependent protein kinase kinase 2 (3 Activities)

Discover Target: Camkk2

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

Chrm1 Muscarinic acetylcholine receptor (3770 Activities)

Discover Target: Chrm1

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

Adra2c Adrenergic receptor alpha-2 (3313 Activities)

Discover Target: Adra2c

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作用メカニズム

化学的性質と物理的性質

• 感度: Moisture sensitive
• 引火点（°F）: 113 °C
• 引火点（°C）: 113°C
• 沸点（°C）: 105°C
• 融点（°C）: 45-49°C
• 分子量: 213.070 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 211.984 Da
• Monoisotopic Mass: 211.984 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 136.000
• 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?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 619-41-0, the molecular formula is C9H9BrO, and the molecular weight is 213.07 g/mol. InChIKey KRVGXFREOJHJAX-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.