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3,5-Dimethoxybenzoylchlorid
AKOS 91393 · TIMTEC-BB SBB009969 · LABOTEST-BB LTBB000778 · 3,5-DIMETHOXYBENZOYL CHLORIDE · 3,5-DimethoxybenzoylChloride>Benzoyl chloride, 3,5-dimethoxy- · 3,5-dimethoxybenzeneformylchloro · 3,5-Dimethoxybenzoyl chloride 97% · 3,5-Dimethoxybenzoic acid chloride
Identifikatoren & physikalische Daten
| CAS No. | 17213-57-9 |
|---|---|
| Summenformel | C9H9ClO3 |
| Durchschnittliche Molmasse | 200,62 g/mol |
| Monoisotopische Masse | 200,02402183 g/mol |
| SMILES | COc1cc(OC)cc(C(=O)Cl)c1 |
| InChIKey | FTHPLWDYWAKYCY-UHFFFAOYSA-N |
| PubChem CID | 87003 |
| EC No. | 241-256-5 |
| DTXSID | DTXSID80938094 |
| Lokaler Name | 3,5-Dimethoxybenzoylchlorid |
Chemische & physikalische Eigenschaften
| XLogP | 3,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 35,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 172 |
| Schmelzpunkt | 43-46 °C (lit.) |
| Siedepunkt | 157-158 °C/16 mmHg (lit.) |
| Dichte | 1.2799 (rough estimate) |
| Brechungsindex | 1.5230 (estimate) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | RT, stored under nitrogen |
| Aggregatzustand | powder to lump |
| Farbe | White to Light yellow |
| Löslichkeit | It hydrolyzes in water. |
| BRN | 511839 |
| InChI | InChI=1S/C9H9ClO3/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3 |
| InChIKey | FTHPLWDYWAKYCY-UHFFFAOYSA-N |
| SMILES | C(Cl)(=O)C1=CC(OC)=CC(OC)=C1 |
| CAS Datenbank | 17213-57-9(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Corr. 1C (100%) |
| F | 10-19-21 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3261 8/PG 2 |
| Zollcode | 2916.39.7900 |
| R-Sätze (R) | 34 |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 26-36/37/39-45 |
| Gefahrenklasse | 8Skin Corr. 1B |
| Verpackungsgruppe | II |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
3,5-Dimethoxybenzoyl chloride was used to study the mechanism and kinetics of solvolysis of 3,4- and 3,5-dimethoxybenzoyl chlorides in various binary solvents. 3,5-Dimethoxybenzoyl chloride undergoes addition reaction with 4,4-dimethyl-2-pentyne in presence of AlCl3 via 1,2- methyl shift. It is used as a chemical and organic intermediate.