2′,6′-Dihydroxyacetophenone - ≥99% , CAS No.699-83-2

CAS: 699-83-2 Cat. No.: D113511 Formule: C₈H₈O₃ Poids moléculaire: 152.15 Beilstein Registry Number: 1366061 Numéro CE: 211-833-6

QUALITÉ & PURETÉ ≥99%

Synonyms

88BO51G3Y2 | A836723 | NSC615 | NSC-615 | .gamma.-Resacetophenone | 1-(2,6-Dihydroxyphenyl)ethanone | 1-(2,6-dihydroxy-phenyl)-ethanone | 2`,6`-Dihydroxyacetophenone | 2-Acetyl-1,3-Benzenediol | 2'',6''-dihydroxyacetophenone | 2',6'-Dihydroxyacetophenone

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

88BO51G3Y2 | A836723 | NSC615 | NSC-615 | .gamma.-Resacetophenone | 1-(2,6-Dihydroxyphenyl)ethanone | 1-(2,6-dihydroxy-phenyl)-ethanone | 2`,6`-Dihydroxyacetophenone | 2-Acetyl-1,3-Benzenediol | 2'',6''-dihydroxyacetophenone | 2',6'-Dihydroxyacetophenone

Spécifications et pureté

≥99%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥99%

Noms et identifiants

Pubchem Sid

488184385

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184385

Sourires canoniques

CC(=O)C1=C(C=CC=C1O)O

IUPAC Name

1-(2,6-dihydroxyphenyl)ethanone

InChIKey

YPTJKHVBDCRKNF-UHFFFAOYSA-N

INCHI

1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3

Isomères SMILES

CC(=O)C1=C(C=CC=C1O)O

WGK Allemagne

3

Poids moléculaire

152.15

Beilstein

1366061

Reaxy-Rn

1366061

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1366061&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 Resorcinols Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - Resorcinol - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - 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

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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SLC28A3 Tchem Solute carrier family 28 member 3 (29 Activities)

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Cibles associées (non humaines)

Enterococcus durans (113 Activities)

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Staphylococcus aureus (210822 Activities)

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Bacillus subtilis (32866 Activities)

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Candida albicans (78123 Activities)

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Rattus norvegicus (775804 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

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Mécanismes d'action

Propriétés chimiques et physiques

• Point de fusion (°C): 155-156°C
• Poids moléculaire: 152.150 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 152.047 Da
• Monoisotopic Mass: 152.047 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 145.000
• 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