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2-Chlor-3',4'-dihydroxyacetophenon
2-Chloro-3'Chloracetylcatechol · Chloroaceto catechol · Chloroacetylcatechol · 2-Chloro-3',4'-dihyd · Chloraoetyl Catechol · P-CHLOROACETYLCATECHOL · 4-(CHLORACETAL)CATECHOL · 4-(CHLOROACETO)CATECHOL
Identifikatoren & physikalische Daten
| CAS No. | 99-40-1 |
|---|---|
| Summenformel | C8H7ClO3 |
| Durchschnittliche Molmasse | 186,59 g/mol |
| Monoisotopische Masse | 186,00837176 g/mol |
| SMILES | O=C(CCl)c1ccc(O)c(O)c1 |
| InChIKey | LWTJEJCZJFZKEL-UHFFFAOYSA-N |
| PubChem CID | 66834 |
| ChEMBL | CHEMBL105609 |
| ChEBI | CHEBI:51844 |
| EC No. | 202-754-8 |
| DTXSID | DTXSID90243929 |
| Lokaler Name | 2-Chlor-3',4'-dihydroxyacetophenon |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 172 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 174-176 °C(lit.) |
| Siedepunkt | 418.7±35.0 °C(Predicted) |
| Dichte | 1.444±0.06 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Soluble in DMSO, methanol. |
| pKa (Säurekonstante) | 7.59±0.20(Predicted) |
| Aggregatzustand | powder |
| Farbe | White to Pale Beige |
| BRN | 2092660 |
| InChI | InChI=1S/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2 |
| InChIKey | LWTJEJCZJFZKEL-UHFFFAOYSA-N |
| SMILES | C(=O)(C1=CC=C(O)C(O)=C1)CCl |
| CAS Datenbank | 99-40-1(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (12.5%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 64 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 09-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/17993 |
| Hazard Classes and Categories | Acute Tox. 3 (12.5%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29252900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
2-Chloro-3',4'-dihydroxyacetophenone is used as a styptic adrenobazone, quasi adrenaline drug gasp spirit of intermediates.