HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2',4',6'-Trihydroxyacetophenon
THAP · Phloracetophenone · PHLOROACETOPHENONE · 1-(2,4,6-trihydroxyphenyl)ethan-1-one · Phloracetophene · Monoacetylphloroglucinol · 2-Acetylphloroglucinol hydrate · 2,4,6-trihydroxylacetophenone monohydrate
Identifikatoren & physikalische Daten
| CAS No. | 480-66-0 |
|---|---|
| Summenformel | C8H8O4 |
| Durchschnittliche Molmasse | 168,15 g/mol |
| Monoisotopische Masse | 168,04225874 g/mol |
| SMILES | CC(=O)c1c(O)cc(O)cc1O |
| InChIKey | XLEYFDVVXLMULC-UHFFFAOYSA-N |
| PubChem CID | 68073 |
| ChEMBL | CHEMBL452477 |
| ChEBI | CHEBI:64344 |
| EC No. | 207-556-5 |
| DTXSID | DTXSID5060061 |
| Lokaler Name | 2',4',6'-Trihydroxyacetophenon |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 77,8 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 168 |
| SpringerMaterials Properties | Chemical shift |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 219 °C219-221 °C(lit.) |
| Physical Description | Solid |
| Collision Cross Section | 129 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]126.29 Ų [M+H-H2O]+ [CCS Type: TW |
| Siedepunkt | 257.07°C (rough estimate) |
| Dichte | 1.3037 (rough estimate) |
| Brechungsindex | 1.5090 (estimate) |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | DMSO (Sparingly), Ethanol (Slightly), Methanol (Slightly), Water (Very Slightly,Soluble in water. |
| pKa (Säurekonstante) | 7.76±0.23(Predicted) |
| Aggregatzustand | Powder |
| Farbe | light yellow |
| BRN | 1911197 |
| Stabilität | Stable under recommended storage conditions., Stable Under Recommended Storage C |
| InChI | 1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3 |
| InChIKey | XLEYFDVVXLMULC-UHFFFAOYSA-N |
| LogP (Verteilungskoeffizient) | 1.472 (est) |
| CAS Datenbank | 480-66-0(CAS DataBase Reference) |
| NIST chemische Informationen | Ethanone, 1-(2,4,6-trihydroxyphenyl)-(480-66-0) |
| EPA chemische Informationen | Ethanone, 1-(2,4,6-trihydroxyphenyl)- (480-66-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29145000 |
| RTECS-Nr. | AN0528000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-24/25 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Herstellung & Synthese
synthetische
Preparation by reaction of acetic anhydride on phloroglucinol,with concentrated sulfuric acid at 130° (70%)with boron trifluoride at 10° (62.5–68%) with zinc chloride at 145–150° (50%)with Amberlite IR-120 or Zeokarb 225 (cation exchange resins, sulfonic acid type) at 160° (39%).