3'-Bromo-5'-chloro-2'-hydroxyacetophenone - ≥97%(GC) , CAS No.59443-15-1

CAS: 59443-15-1 Cat. No.: B136413 Formule: C₈H₆BrClO₂ Poids moléculaire: 249.49 Numéro CE: 626-689-3

GRADE & PURITY ≥97%(GC)

Synonyms

SCHEMBL221422 | A832321 | AC-23688 | 1-(3-Bromo-5-chloro-2-hydroxyphenyl)ethan-1-one | 1-(3-bromo-5-chloro-2-hydroxyphenyl)ethanone | 3'-Bromo-5'-chloro-2'-hydroxy acetophenone | B2236 | DTXSID50370785 | FFAVKFQPEOGJOA-UHFFFAOYSA-N | 3'-Bromo-5'-chloro-2

Storage

Room temperature

Shipped In

Normal

Vue d’ensemble

Product Description：

3′-Bromo-5′-chloro-2′-hydroxyacetophenone is a halogenated aromatic hydroxyl ketone. It participates in the synthesis of racemates of 8-bromo-6-chloro-2-alkyl substituted chroman-4-ones.

Product Application：

3′-Bromo-5′-chloro-2′-hydroxyacetophenone (3-bromo-5-chloro-2-hydroxyacetophenone) may be used in the synthesis of corresponding chalcones and structurally related dienones by reacting with appropriate aldehydes.
It may also be used in the preparation of the bioactive 8-bromo-6-chloro-2-substituted 4-chromanone.

Specifications

Synonymes

SCHEMBL221422 | A832321 | AC-23688 | 1-(3-Bromo-5-chloro-2-hydroxyphenyl)ethan-1-one | 1-(3-bromo-5-chloro-2-hydroxyphenyl)ethanone | 3'-Bromo-5'-chloro-2'-hydroxy acetophenone | B2236 | DTXSID50370785 | FFAVKFQPEOGJOA-UHFFFAOYSA-N | 3'-Bromo-5'-chloro-2

Spécifications et pureté

≥97%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%(GC)

Noms et identifiants

• Pubchem Sid: 488192726
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192726
• Sourires canoniques: CC(=O)C1=C(C(=CC(=C1)Cl)Br)O
• IUPAC Name: 1-(3-bromo-5-chloro-2-hydroxyphenyl)ethanone
• InChIKey: FFAVKFQPEOGJOA-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrClO2/c1-4(11)6-2-5(10)3-7(9)8(6)12/h2-3,12H,1H3
• Isomères SMILES: CC(=O)C1=C(C(=CC(=C1)Cl)Br)O
• WGK Allemagne: 3
• Poids moléculaire: 249.49
• Reaxy-Rn: 2047319
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2047319&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: Acetophenones P-chlorophenols O-bromophenols Benzoyl derivatives Aryl alkyl ketones Chlorobenzenes Bromobenzenes Aryl chlorides Aryl bromides Vinylogous acids Organochlorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Benzoyl - 4-halophenol - 2-halophenol - 2-bromophenol - 4-chlorophenol - Aryl alkyl ketone - Halobenzene - Chlorobenzene - Bromobenzene - Phenol - Aryl chloride - Aryl bromide - Aryl halide - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Organochloride - Organobromide - Organohalogen compound - Organic oxide - Hydrocarbon derivative - 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

Propriétés chimiques et physiques

• Point de fusion (°C): 100 °C
• Poids moléculaire: 249.490 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 247.924 Da
• Monoisotopic Mass: 247.924 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 186.000
• 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