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2',4'-Dihydroxyacetophenon
1-(2,4-dihydroxyphenyl)ethanone · RESACETOPHENONE · Ethanone, 1-(2,4-dihydroxyphenyl)- · 2',4'-Dihydroxyacetophenone · 2,4-DHAP · 4-ACETYLRESORCINOL · HyMechroMone · NSC 37559
Identifikatoren & physikalische Daten
| CAS No. | 89-84-9 |
|---|---|
| Summenformel | C8H8O3 |
| Durchschnittliche Molmasse | 152,15 g/mol |
| Monoisotopische Masse | 152,04734411 g/mol |
| SMILES | CC(=O)c1ccc(O)cc1O |
| InChIKey | SULYEHHGGXARJS-UHFFFAOYSA-N |
| PubChem CID | 6990 |
| ChEMBL | CHEMBL243374 |
| ChEBI | CHEBI:18414 |
| EC No. | 201-945-3 |
| DTXSID | DTXSID4058998 |
| Lokaler Name | 2',4'-Dihydroxyacetophenon |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 155 |
| Schmelzpunkt | 147 °C143-144.5 °C(lit.) |
| Physical Description | Solid[Merck Index] Yellow or gold powder[Alfa Aesar MSDS] |
| Collision Cross Section | 127.2 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]126.3 Ų [M-H]- [CCS Type: DT |
| Siedepunkt | 234.6°C (rough estimate) |
| Dichte | 1.18 g/mL at 25 °C(lit.) |
| Brechungsindex | 1.4945 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| pKa (Säurekonstante) | 7.96±0.18(Predicted) |
| Aggregatzustand | Crystalline Powder or Crystals |
| Farbe | Off-white to pink to brown |
| pH | 5 (1g/l, H2O, 20℃) |
| Merck | 14,8140 |
| BRN | 1282505 |
| Kosmetik-Inhaltsstoffe Funktionen | SKIN CONDITIONINGBLEACHINGANTIOXIDANT |
| InChI | 1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 |
| InChIKey | SULYEHHGGXARJS-UHFFFAOYSA-N |
| SMILES | CC(=O)c1ccc(O)cc1O |
| LogP (Verteilungskoeffizient) | 1.480 (est) |
| CAS Datenbank | 89-84-9(CAS DataBase Reference) |
| NIST chemische Informationen | Ethanone, 1-(2,4-dihydroxyphenyl)-(89-84-9) |
| EPA chemische Informationen | Ethanone, 1-(2,4-dihydroxyphenyl)- (89-84-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (96.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H335 (96.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 12-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/279652',4'-Dihydroxyacetophenone: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A 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 Categories | Skin Irrit. 2 (98%)Eye Dam. 1 (96.1%)STOT SE 3 (96.1%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29145000 |
| RTECS-Nr. | AM7525000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
Anwendungen & Verwendung
Verwenden
2,4-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).
Herstellung & Synthese
synthetische
Preparation 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%).