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2,6-Xylylisothiocyanat
2,6-Xylyl isothiocyanate · Xylazine Hydrochloride Impurity C · 2,6-Dimethylphenyl isothiocyanate · 2,6-Dimethylphenyl-1-isothiocyanate · Isothiocyanic acid, 2,6-xylyl ester · Xylazine Hydrochloride EP Impurity C · 2-Isothiocyanato-1,3-dimethylbenzene · 2,6-Dimethylphenyl isothiocyate, 98%
Identifikatoren & physikalische Daten
| CAS No. | 19241-16-8 |
|---|---|
| Summenformel | C9H9NS |
| Durchschnittliche Molmasse | 163,24 g/mol |
| Monoisotopische Masse | 163,04557029 g/mol |
| SMILES | Cc1cccc(C)c1N=C=S |
| InChIKey | UULUECCNPPJFBU-UHFFFAOYSA-N |
| PubChem CID | 87976 |
| EC No. | 242-906-0 |
| DTXSID | DTXSID90172826 |
| Lokaler Name | 2,6-Xylylisothiocyanat |
Chemische & physikalische Eigenschaften
| XLogP | 4,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 44,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 162 |
| Siedepunkt | 247 °C (lit.) |
| Dichte | 1.085 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.627(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | 2-8°C |
| Wichte | 1.085 |
| Löslichkeit | Hydrolyzes in water. |
| BRN | 637195 |
| InChI | InChI=1S/C9H9NS/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3 |
| InChIKey | UULUECCNPPJFBU-UHFFFAOYSA-N |
| SMILES | C1(C)=CC=CC(C)=C1N=C=S |
| CAS Datenbank | 19241-16-8(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzene, 2-isothiocyanato-1,3-dimethyl- |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 2810 |
| Zollcode | 29309090 |
| R-Sätze (R) | 22-36/37/38-43 |
| Gefahrensymbole | Xn,C,Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | 6.1Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
2,6-Dimethylphenyl isocyanate has been used in the preparation of derivatized β-cyclodextrins, used as chiral stationary phase in normal-phase liquid chromatography, tris( 2,6-dimethylphenylimido)methylrhenium (VII), 1-(2-isopropylphenyl)-3-(2,6-dimethylphenyl)urea.