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

CAS: 528-21-2 Cat. No.: T161556 분자식: C₈H₈O₄ 분자량: 168.15 Beilstein Registry Number: 8393 EC 번호: 208-430-2 PubChem CID: 10706

등급 & 순도 ≥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

사양

동의어

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

사양 및 순도

≥98%(HPLC)(T)

보관 조건

Room temperature

배송

Normal

순수함

≥98%(HPLC)(T)

이름과 식별자

Pubchem Sid

488181167

Pubchem Sid Url

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

정식 스마일

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

이성체 SMILES

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

WGK 독일

3

RTECS

AN0527000

PubChem CID

10706

분자량

168.15

Beilstein

8393

Reaxy-Rn

1240320

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: 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
• 설명: 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

관련 대상(비인간)

Vibrio harveyi (399 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Discover Target: luxP

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

화학 및 물리적 특성

• 녹는점(°C): 170 °C
• 분자량: 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

자주 묻는 질문

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.