2-Bromo-3′-hydroxyacetophenone - ≥98% , CAS No.2491-37-4

CAS: 2491-37-4 Cat. No.: B123249 Fórmula: C₈H₇BrO₂ Peso molecular: 215.04 Número CE: 626-298-8

GRAU & PUREZA ≥98%

Synonyms

2-Bromo-3?-hydroxyacetophenone | 2-Bromo-3`-hydroxyacetophenone | 2-Bromo-1-(3-hydroxyphenyl)ethan-1-one | SCHEMBL1361623 | A817546 | 2-bromo-1-(3-hydroxylphenyl)ethanone | SY064475 | 3-Hydroxyphenacyl bromide | PS-10011 | AKOS008901359 | Ethanone, 2-brom

Storage

Room temperature

Shipped In

Normal

Visão geral

Reactant involved in the synthesis of: 1.Pyrrole-3-carboxylic acids. 2.N-aryl-N-thiazolyl compounds via the Hantzsch reaction. 3.Disubstituted oxadiazolylindole derivatives with antiinflammatory, analgesic and nitric oxide releasing activity. 4.Anilino-aryl-thiazoles with inhibitory activity toward valosin-containing proteins. 5.Tyrosine kinase erythropoietin inhibitors. 6.E. coli methionine aminopeptidase inhibitors.

Especificações

Sinónimos

2-Bromo-3?-hydroxyacetophenone | 2-Bromo-3`-hydroxyacetophenone | 2-Bromo-1-(3-hydroxyphenyl)ethan-1-one | SCHEMBL1361623 | A817546 | 2-bromo-1-(3-hydroxylphenyl)ethanone | SY064475 | 3-Hydroxyphenacyl bromide | PS-10011 | AKOS008901359 | Ethanone, 2-brom

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

508808296

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508808296

Sorrisos canónicos

C1=CC(=CC(=C1)O)C(=O)CBr

IUPAC Name

2-bromo-1-(3-hydroxyphenyl)ethanone

InChIKey

IEPSGFQQGKPTPM-UHFFFAOYSA-N

INCHI

1S/C8H7BrO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,10H,5H2

SMILES isoméricas

C1=CC(=CC(=C1)O)C(=O)CBr

WGK Alemanha

3

Peso molecular

215.04

Reaxy-Rn

1941314

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1941314&ln=

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: Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Alpha-haloketones Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Alpha-haloketone - Organic oxide - Organobromide - Organohalogen compound - Alkyl bromide - Alkyl halide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Ponto de fusão (°C): 70-74°C
• Peso molecular: 215.040 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 213.963 Da
• Monoisotopic Mass: 213.963 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 147.000
• 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