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

CAS: 619-41-0 Cat. No.: M113665 Molecular Weight: 213.07 Beilstein Registry Number: 7309 EC Number: 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

Overview

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

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

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504754356
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754356
• Canonical Smiles: 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
• Isomeric SMILES: CC1=CC=C(C=C1)C(=O)CBr
• WGK Germany: 3
• UN Number: 2811
• Packing Group: III
• Molecular Weight: 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
    • 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: 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
• 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

Associated Targets(Human)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

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INSR Tclin Insulin receptor (5558 Activities)

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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

Discover Target: GSK3B

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SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)

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

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Associated Targets(non-human)

Mapk1 Mitogen-activated protein kinase 1 (40 Activities)

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

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Chrm1 Muscarinic acetylcholine receptor (3770 Activities)

Discover Target: Chrm1

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Adra2c Adrenergic receptor alpha-2 (3313 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Flash Point(°F): 113 °C
• Flash Point(°C): 113°C
• Boil Point(°C): 105°C
• Melt Point(°C): 45-49°C
• Molecular Weight: 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