5'-Bromo-2'-hydroxyacetophenone - ≥98% , CAS No.1450-75-5

CAS: 1450-75-5 Cat. No.: B123251 Fórmula: C₈H₇BrO₂ Peso molecular: 215.04 Beilstein Registry Number: 8(4)328 Número EC: 604-457-2

CALIDAD & PUREZA ≥98%

Synonyms

HQCCNFFIOWYINW-UHFFFAOYSA-N | SY018236 | 4-08-00-00328 (Beilstein Handbook Reference) | MFCD26407853 | Benzo(C)(1,3)benzodioxolo(5,6-H)(1,6)naphthyridin-13(12H)-one, 2,3-dimethoxy-12-(2-(methylamino)ethyl)- | 2-Acetyl-4-bromophenol | 5-bromo-2-hydroxy ace

Storage

Room temperature

Shipped In

Normal

Descripción general

application：

5′-Bromo-2′-hydroxyacetophenone (5-Bromo-2-hydroxyacetophenone) may be used in the following studies:

As ligand in the preparation of tetrahedral metallocene complexes containing vanadium(IV) (vanadocene), having potential spermicidal activity against human sperm.

Synthesis of {2′-[1-(5-bromo-2-oxidophenyl) ethylidene] benzohydrazidato (2-)} tris(pyridine) nickel(II)] pyridine solvate.

Synthesis of N′-[1-(5-bromo-2-hydroxyphenyl)ethylidene]-3,4,5-trihydroxybenzohydrazide dimethyl sulfoxide solvate trihydrate.

Preparation of 6-bromochromen-4-one. 

Especificaciones

Sinónimos

HQCCNFFIOWYINW-UHFFFAOYSA-N | SY018236 | 4-08-00-00328 (Beilstein Handbook Reference) | MFCD26407853 | Benzo(C)(1,3)benzodioxolo(5,6-H)(1,6)naphthyridin-13(12H)-one, 2,3-dimethoxy-12-(2-(methylamino)ethyl)- | 2-Acetyl-4-bromophenol | 5-bromo-2-hydroxy ace

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488186955

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488186955

Sonrisas canónicas

CC(=O)C1=C(C=CC(=C1)Br)O

IUPAC Name

1-(5-bromo-2-hydroxyphenyl)ethanone

InChIKey

HQCCNFFIOWYINW-UHFFFAOYSA-N

INCHI

1S/C8H7BrO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,11H,1H3

Isómeros SMILES

CC(=O)C1=C(C=CC(=C1)Br)O

WGK Alemania

3

RTECS

KM5556350

Peso molecular

215.04

Beilstein

8(4)328

Reaxy-Rn

2045140

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2045140&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones P-bromophenols Benzoyl derivatives Aryl alkyl ketones Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Vinylogous acids Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - 4-bromophenol - Benzoyl - 4-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Halobenzene - Bromobenzene - Aryl bromide - Aryl halide - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Organobromide - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in Chloroform
• Punto de fusión (°C): 58°C
• Peso molecular: 215.040 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• 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: 158.000
• 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