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

CAS: 99-93-4 Cat. No.: H102969 Formule: C₈H₈O₂ Poids moléculaire: 136.15 Beilstein Registry Number: 774355 Numéro CE: 202-802-8

QUALITÉ & PURETÉ ≥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

Room temperature,Argon charged

Shipped In

Normal

Vue d’ensemble

Usually used as ketone component in the preparation of 1-aryl-3-phenethylamino-1-propanone hydrochlorides.

product description：

Molecular dynamics simulation study of the two known polymorphs of 4′-hydroxyacetophenone (form I, monoclinic; form II, orthorhombic) has been described.

application：

4′-Hydroxyacetophenone has been used as ketone component in the preparation of 1-aryl-3-phenethylamino-1-propanone hydrochlorides, potential cytotoxic agents, via Mannich reactions.

Spécifications

Synonymes

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

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature,Argon charged

Expédié en

Normal

Type d'action

INHIBITOR

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488180448

Pubchem Sid Url

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

Sourires canoniques

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

Isomères SMILES

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

WGK Allemagne

3

RTECS

AM8750000

Poids moléculaire

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
    • 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 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
• 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: 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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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in 95% Ethanol. Slightly soluble in water.
• Sensibilité: Hygroscopic
• Point d'éclair (°F): 330°F
• Point d'éclair (°C): 166℃
• Point d'ébullition (°C): 147-148°C
• Point de fusion (°C): 109-111°C
• Poids moléculaire: 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