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

CAS: 2491-37-4 Cat. No.: B123249 Summenformel: C₈H₇BrO₂ Molekulargewicht: 215.04 EG-Nummer: 626-298-8

QUALITÄT & REINHEIT ≥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

Übersicht

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.

Spezifikationen

Synonyme

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

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

508808296

Pubchem Sid Url

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

Kanonisches Lächeln

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

Isomere SMILES

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

WGK Deutschland

3

Molekulargewicht

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
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 70-74°C
• Molekulargewicht: 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