4'-Hydroxyacetophenon - ≥98% , CAS No.99-93-4

CAS: 99-93-4 Cat. No.: H102969 Summenformel: C₈H₈O₂ Molekulargewicht: 136.15 Beilstein Registry Number: 774355 EG-Nummer: 202-802-8

QUALITÄT & REINHEIT ≥98%

Synonyms

2o48 | 4''-hydroxyacetophenone | 4'-Hydroxyacetophenone | 4-Hydroxyacetophenone | NCGC00257782-01 | 1-(4-Hydroxyphenyl)Ethan-1-One | p-Hydroxacetophenone | 1-(4-Hydroxyphenyl)ethanone (4-Hydroxyacetophenone) | HYDROXYACETOPHENONE [INCI] | 4-HAP | 4'-hydro

Storage

Argon geladen

Shipped In

Normal

Übersicht

Wird normalerweise als Ketonkomponente bei der Herstellung von 1-Aryl-3-phenethylamino-1-propanon-Hydrochloriden verwendet.

produkt-Beschreibung：

Es wurde eine Molekulardynamik-Simulationsstudie der beiden bekannten Polymorphe von 4′-Hydroxyacetophenon (Form I, monoklin; Form II, orthorhombisch) beschrieben.

anwendung：

4′-Hydroxyacetophenon wurde als Ketonkomponente bei der Herstellung von 1-Aryl-3-phenethylamino-1-propanon-Hydrochloriden, potenziellen zytotoxischen Wirkstoffen, über Mannich-Reaktionen verwendet.

Spezifikationen

Synonyme

2o48 | 4''-hydroxyacetophenone | 4'-Hydroxyacetophenone | 4-Hydroxyacetophenone | NCGC00257782-01 | 1-(4-Hydroxyphenyl)Ethan-1-One | p-Hydroxacetophenone | 1-(4-Hydroxyphenyl)ethanone (4-Hydroxyacetophenone) | HYDROXYACETOPHENONE [INCI] | 4-HAP | 4'-hydro

Spezifikationen & Reinheit

≥98%

Storage

Argon geladen

Verschickt in

Normal

Aktionsart

INHIBITOR

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488180448

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180448

Kanonisches Lächeln

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

IUPAC Name

1-(4-hydroxyphenyl)ethanone

InChIKey

TXFPEBPIARQUIG-UHFFFAOYSA-N

INCHI

1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3

Isomere SMILES

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

WGK Deutschland

3

RTECS

AM8750000

Molekulargewicht

136.15

Beilstein

774355

Reaxy-Rn

774355

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774355&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-2-unsubstituted benzenoids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: 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: an aromatic compound - a methyl-ethyl-ketone

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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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in 95% Ethanol. Slightly soluble in water.
• Empfindlichkeit: Hygroscopic
• Flammpunkt (°F): 330°F
• Flammpunkt (°C): 166℃
• Siedepunkt (°C): 147-148°C
• Schmelzpunkt (°C): 109-111°C
• Molekulargewicht: 136.150 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 136.052 Da
• Monoisotopic Mass: 136.052 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 123.000
• 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