p-Acetylphenylacetat

p-Acetylphenyl acetate

HCID 83063CAS 13031-43-1

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Grundinformationen

Standard-SMILES: CC(=O)Oc1ccc(C(C)=O)cc1
InChIKey: SMIOEQSLJNNKQF-UHFFFAOYSA-N
Summenformel: C10H10O3
Durchschnittliche Molmasse: 178,18 g/mol
Monoisotopische Masse: 178,06299418

Überblick

4-acetoxy acetophenone is a methyl ketone that is acetophenone substituted by an acetoxy group at position 4. It is a member of phenyl acetates and a member of acetophenones. It is functionally related to an acetophenone.

Namen und Bezeichner

Bevorzugter Name: p-Acetylphenyl acetate
IUPAC: (4-acetylphenyl) acetate
Lokaler Name: p-Acetylphenylacetat
Englischer Name: 4-Acetoxyacetophenone
Summenformel: C10H10O3
Molmasse: 178.18

Namen und Synonyme

4-Acetylphenyl acetate4'-Acetoxyacetophenone4-Acetoxyacetophenonep-Acetylphenyl acetate(4-acetylphenyl) acetateEthanone, 1-[4-(acetyloxy)phenyl]-Ethanone, 1-(4-(acetyloxy)phenyl)-DTXSID9044534EO1XK390JFNSC-41974EINECS 235-894-3NSC 41974

Weitere Namen anzeigen

AI310544AI3 10544AKOS BBS-00003231TIMTEC-BB SBB0057804-ACETYLPHENYL ACETA

AI3-10544DTXCID7024534ACETOPHENONE, 4'-HYDROXY-, ACETATERefChem:857969235-894-313031-43-1p-Acetoxyacetophenone4-acetoxy acetophenone

Datenbank-Bezeichner

CAS: 13031-43-1
PubChem CID: 83063
DTXSID: DTXSID9044534
ChEMBL: CHEMBL2271145
ChEBI: CHEBI:86558
UNII: EO1XK390JF
EC Number: 235-894-3
Nikkaji: J270.068I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 202

Experimentelle und physikochemische Eigenschaften

LogP1.29

Endocrine DisruptorsPotential endocrine disrupting compound

Physical DescriptionLiquid

Physikochemische Eigenschaften

Schmelzpunkt: 51 · 51-55 °C
Siedepunkt: 165 · 165-170°C 14mm
Dichte: 1.1601 · 1.1601 (rough estimate)
Brechungsindex: 1.537 · 1.5370 (estimate)
Flammpunkt: 165 · 165-170°C/14mm
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: powder to crystal
Farbe: White to Orange to Green
Wasserlöslichkeit: Slightly soluble in water(4450 mg/L).
BRN: 2093080 · 2093080
CAS Datenbank: 13031 · 13031-43-1(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-CH3COO-C6H4-COCH3(13031-43-1)
EPA chemische Informationen: 1 · Ethanone, 1-[4-(acetyloxy)phenyl]- (13031-43-1)

Sicherheit und Regulatorisches

Gefahrenhinweise

Regulatory Information · 2 Einträge

Ethanone, 1-[4-(acetyloxy)phenyl]- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethanone, 1-[4-(acetyloxy)phenyl]- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Sicherheitsdaten

tsca: TSCA listed
hs_code: 29145090
safety_code: 24/25-22

Chemie und Industrie

Verwendung und Herstellung

U.S. Production2023: 1,284,983 lb

Industry UsesIntermediate

General Manufacturing Information · 2 Einträge

Plastics Material and Resin Manufacturing

Ethanone, 1-[4-(acetyloxy)phenyl]-: ACTIVE

Anwendungen

Verwenden4'-Acetoxyacetophenone it can react with ethane-1,2-diol to get 2-(4-acetoxyphenyl)-2-methyl-1,3-dioxolane with yield is 67 %.

Darstellung

synthetischePreparation by acetylation of 4-hydroxyacetophenone with acetic anhydride, in the presence of aluminium triflate for 10 min at r.t. (98%); in the presence of sodium acetate.