2',3',4'-Trihydroxyacetophenone - ≥98%(HPLC)(T) , CAS No.528-21-2

CAS: 528-21-2 Cat. No.: T161556 分子式: C₈H₈O₄ 分子量: 168.15 Beilstein Registry Number: 8393 EC番号: 208-430-2 PubChem CID: 10706

グレード＆純度 ≥98%(HPLC)(T)

Synonyms

AKOS002214745 | Gallacetophenone, 97% | W-105794 | InChI=1/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H | 2 inverted exclamation marka,3 inverted exclamation marka,4 inverted exclamation marka- Trihydroxyacetophenone | C70E921C4P | GALLACETOPHENONE

Storage

Room temperature

Shipped In

Normal

仕様

同義語

AKOS002214745 | Gallacetophenone, 97% | W-105794 | InChI=1/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H | 2 inverted exclamation marka,3 inverted exclamation marka,4 inverted exclamation marka- Trihydroxyacetophenone | C70E921C4P | GALLACETOPHENONE

仕様と純度

≥98%(HPLC)(T)

保管条件

Room temperature

入荷

Normal

純度

≥98%(HPLC)(T)

名前と識別子

パブケム・シド

488181167

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488181167

カノニカル・スマイル

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

IUPAC Name

1-(2,3,4-trihydroxyphenyl)ethanone

InChIKey

XIROXSOOOAZHLL-UHFFFAOYSA-N

INCHI

1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3

異性体SMILES

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

WGKドイツ

3

RTECS

AN0527000

PubChem CID

10706

分子量

168.15

Beilstein

8393

Reaxy-Rn

1240320

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones 5-unsubstituted pyrrogallols Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - 5-unsubstituted pyrrogallol - Acetophenone - Benzenetriol - Pyrogallol derivative - Benzoyl - Aryl alkyl ketone - Phenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Polyol - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: 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

関連ターゲット（非人間）

Vibrio harveyi (399 Activities)

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luxP Autoinducer 2-binding periplasmic protein luxP (60 Activities)

Discover Target: luxP

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作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 170 °C
• 分子量: 168.150 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 168.042 Da
• Monoisotopic Mass: 168.042 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 180.000
• 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

よくある質問

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 528-21-2, the molecular formula is C8H8O4, and the molecular weight is 168.15 g/mol. InChIKey XIROXSOOOAZHLL-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.