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

CAS: 699-83-2 Cat. No.: D113511 Formula: C₈H₈O₃ Peso molecolare: 152.15 Beilstein Registry Number: 1366061 Numero EC: 211-833-6

QUALITÀ & PUREZZA ≥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

Normale

Specifiche

Sinonimi

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

Specifiche e purezza

≥99%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normale

Purezza

≥99%

Nomi e identificatori

Pubchem Sid

488184385

Pubchem Sid Url

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

Sorrisi canonici

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

Isomeri SMILES

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

WGK Germania

3

Peso molecolare

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
• Descrizione: 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

Obiettivi associati (umani)

TYR Tclin Tyrosinase (717 Activities)

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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)

Discover Target: SLC28A3

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Obiettivi associati (non umani)

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)

Discover Target: Rorc

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di fusione (°C): 155-156°C
• Peso molecolare: 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