2',4'-Dihydroxyacetophenon
2',4'-Dihydroxyacetophenone
Grundinformationen
- CAS
89-84-9- Standard-SMILES
CC(=O)c1ccc(O)cc1O- InChIKey
SULYEHHGGXARJS-UHFFFAOYSA-N- Summenformel
- C8H8O3
- Durchschnittliche Molmasse
- 152,15 g/mol
- Monoisotopische Masse
- 152,04734411
Überblick
2',4'-dihydroxyacetophenone is a dihydroxyacetophenone that is acetophenone carrying hydroxy substituents at positions 2' and 4'. It has a role as a plant metabolite. It is a dihydroxyacetophenone and a member of resorcinols.
Namen und Bezeichner
- Bevorzugter Name
- 2',4'-Dihydroxyacetophenone
- IUPAC
- 1-(2,4-dihydroxyphenyl)ethanone
- Lokaler Name
- 2',4'-Dihydroxyacetophenon
- Englischer Name
- 2,4-Dihydroxyacetophenone
- Summenformel
- C8H8O3
- Molmasse
- 152.15
Namen und Synonyme
2',4'-DIHYDROXYACETOPHENONE89-84-92,4-Dihydroxyacetophenone1-(2,4-Dihydroxyphenyl)ethanoneResacetophenone4-AcetylresorcinolResoacetophenoneEthanone, 1-(2,4-dihydroxyphenyl)-1-(2,4-dihydroxyphenyl)ethan-1-oneUC3V356VZCNSC-10883DTXSID4058998
Weitere Namen anzeigen
2,4-DHAPHyMechroMoneNSC 37559NSC 10883AKOS 90593
CHEBI:18414RefChem:47128DTXCID7048667201-945-31-Acetyl-2,4-dihydroxybenzeneResorcinol, 4-acetyl-MFCD00002279Acetophenone, 2',4'-dihydroxy-
Datenbank-Bezeichner
- CAS
89-84-9- PubChem CID
- 6990
- DTXSID
DTXSID4058998- ChEMBL
CHEMBL243374- ChEBI
CHEBI:18414- UNII
- UC3V356VZC
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,7
- Polarare Oberfläche (TPSA)
- 57,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 155
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Aromatic Ketones
SpringerMaterials PropertiesChemical shift
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point147 °C
Physical Description
Solid; [Merck Index] Yellow or gold powder; [Alfa Aesar MSDS]
Solid
Collision Cross Section127.2 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
Physikochemische Eigenschaften
- Schmelzpunkt
- 143 · 143-144.5 °C(lit.)
- Siedepunkt
- 234.6 °C · 234.6°C (rough estimate)
- Dichte
- 1.18 g/mL · 1.18 g/mL at 25 °C(lit.)
- Brechungsindex
- 1.4945 · 1.4945 (estimate)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 51 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
REACH registered substance: 2',4'-dihydroxyacetophenone (EC: 201-945-3)
2',4'-Dihydroxyacetophenone: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA severe eye irritant; [RTECS] Decomposed slowly by water; [Merck Index] An irritant that may cause serious eye injury; [Alfa Aesar MSDS] See Acetophenone and Resorcinol.
Hazard Classes and CategoriesSkin Irrit. 2 (98%)
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29145000
- RTECS-Nr.
- AM7525000
- risk_code
- 36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-24/25
- Speicherklasse
Chemie und Industrie
Pharmakologische Informationen
Metabolism/MetabolitesResacetophenone has known human metabolites that include 2,4-Dihydroxyacetophenone 5-sulfate.
Cellular LocationsCytoplasm
Verwendung und Herstellung
UsesUsed as a reagent for iron (in 10% alcoholic solution); [Merck Index]
General Manufacturing InformationEthanone, 1-(2,4-dihydroxyphenyl)-: ACTIVE
Anwendungen
Verwenden2,4-Dihydroxyacetophenone (cas# 89-84-9) is a compound useful in organic synthesis. It is also used as intermediate for pharmaceuticals. Reagent for iron as a 10% alcoholic solution. A red color is obtained with ferric ions in slightly acid solution: Cooper, Ind. Eng. Chem. Anal. Ed. 9, 334 (1937).
Darstellung
synthetischePreparation by reaction of acetic acid on resorcinol,with zinc chloride (Nencki reaction) (94%)with boron trifluoridewith Amberlite IR-120 (a cation exchange resin, sulfonic acid type) (87%)with polyphosphoric acid (63%)with 70% perchloric acid (33%).
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