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3,5-Dichlorbenzylalkohol
(3,5-DICHLOROPHENYL)METHANOL · BUTTPARK 154\18-27 · RARECHEM AL BD 0057 · 3,5-Dichlorbenzylalkohol · 3,5-DICHOLORBENZYLALCOHOL · 3,5-DICHLOROBENZYL ALCOHOL · 3,5-dichlorobenzenemethanol · 3,5-Dichlorobenzoyl alcohol
Identifikatoren & physikalische Daten
| CAS No. | 60211-57-6 |
|---|---|
| Summenformel | C7H6Cl2O |
| Durchschnittliche Molmasse | 177,02 g/mol |
| Monoisotopische Masse | 175,97957017 g/mol |
| SMILES | OCc1cc(Cl)cc(Cl)c1 |
| InChIKey | VSNNLLQKDRCKCB-UHFFFAOYSA-N |
| PubChem CID | 43236 |
| ChEBI | CHEBI:194743 |
| EC No. | 262-109-1 |
| DTXSID | DTXSID10208959 |
| Lokaler Name | 3,5-Dichlorbenzylalkohol |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 97,8 |
| LogP (Verteilungskoeffizient) | 2.9 |
| Schmelzpunkt | 79-82 °C (lit.) |
| Siedepunkt | 251.88°C (rough estimate) |
| Dichte | 1.2970 (rough estimate) |
| Brechungsindex | 1.5570 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Methanol |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 13.79±0.10(Predicted) |
| Farbe | White to light yellow |
| BRN | 1936389 |
| InChI | InChI=1S/C7H6Cl2O/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2 |
| InChIKey | VSNNLLQKDRCKCB-UHFFFAOYSA-N |
| SMILES | C1(CO)=CC(Cl)=CC(Cl)=C1 |
| CAS Datenbank | 60211-57-6(CAS DataBase Reference) |
| NIST chemische Informationen | 3,5-Dichlorobenzyl alcohol(60211-57-6) |
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 7 reports by companies from 3 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 |
| Zollcode | 29062990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 36/37/39-26-22-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3,5-Dichlorobenzyl alcohol was used in the preparation of 3,5-dichlorophenylacetonitrile via reaction with boiling SOCl2, followed by reaction with NaCN. It was also used in the synthesis of tert-butyl 2-cyano-3-(3,5-dichlorophenyl)-propanoate via Iridium-catalysed alkylation of tert-butyl cyanoacetate.