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tert-Butylisothiocyanat
2-Isothiocyanato-2-methylpropane · tert-Butyl isothiocyanate 99% · AKOS BC-1285 · T-BUTYL ISOTHIOCYANATE · ert-Butylisothiocyanate · tert-Butyl isothiocyanate · BUTYL ISOTHIOCYANATE, TERT- · tert-Butyl isothiocyate, 99%
Identifikatoren & physikalische Daten
| CAS No. | 590-42-1 |
|---|---|
| Summenformel | C5H9NS |
| Durchschnittliche Molmasse | 115,2 g/mol |
| Monoisotopische Masse | 115,04557029 g/mol |
| SMILES | CC(C)(C)N=C=S |
| InChIKey | ZFWFRTVIIMTOLY-UHFFFAOYSA-N |
| PubChem CID | 11544 |
| ChEMBL | CHEMBL1908216 |
| EC No. | 209-682-6 |
| DTXSID | DTXSID9060441 |
| Lokaler Name | tert-Butylisothiocyanat |
Chemische & physikalische Eigenschaften
| XLogP | 2,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 44,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 95,1 |
| SpringerMaterials Properties | Optical coefficient |
| Schmelzpunkt | 8-11 °C |
| Siedepunkt | 141-145 °C |
| Dichte | 0.908 |
| Brechungsindex | 1.4795-1.4815 |
| Flammpunkt | 38 °C |
| Lagerbedingungen | Flammables area |
| Aggregatzustand | liquid |
| Wichte | 0.915 (20/4℃) |
| Löslichkeit | Reacts with water. |
| BRN | 1361854 |
| InChI | InChI=1S/C5H9NS/c1-5(2,3)6-4-7/h1-3H3 |
| InChIKey | ZFWFRTVIIMTOLY-UHFFFAOYSA-N |
| SMILES | CC(N=C=S)(C)C |
| CAS Datenbank | 590-42-1(CAS DataBase Reference) |
| EPA chemische Informationen | Propane, 2-isothiocyanato-2-methyl- (590-42-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH226 (97.8%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P321, P330, P337+P317, P361+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Flam. Liq. 3 (97.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 2929 |
| Zollcode | 2930909899 |
| R-Sätze (R) | 34-23/24/25-10-36/37 |
| Gefahrensymbole | T |
| Sicherheitshinweise (S) | 45-38-36/37/39-28A-26-16-27 |
| Gefahrenklasse | 6.1Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Flam. Liq. 3STOT SE 3 |
| Verpackungsgruppe | II |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Verwenden
tert-Butyl isothiocyanate is a tool for the modification of the pore sizes on the top layer of heterostructured surface mounted metal-organic frameworks.