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sec-Butylisothiocyanat
2-BUTYL ISOTHIOCYANATE · AKOS B016332 · ART-CHEM-BB B016332 · 2-ISOTHIOCYANATO-BUTANE · SEC-BUTYL ISOTHIOCYANATE · Butane, 2-isothiocyanato- · 2-Butyl isothiocyate, 98% · sec-ButylIsothiocyanate>sec-Butylisothiocyanate,97%
Identifikatoren & physikalische Daten
| CAS No. | 4426-79-3 |
|---|---|
| Summenformel | C5H9NS |
| Durchschnittliche Molmasse | 115,2 g/mol |
| Monoisotopische Masse | 115,04557029 g/mol |
| SMILES | CCC(C)N=C=S |
| InChIKey | TUFJIDJGIQOYFY-UHFFFAOYSA-N |
| PubChem CID | 78151 |
| ChEMBL | CHEMBL3593576 |
| EC No. | 224-609-8 |
| DTXSID | DTXSID80863392 |
| Lokaler Name | sec-Butylisothiocyanat |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 44,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 84,1 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.938-0.946 |
| Löslichkeit | Very slightly soluble in waterfreely soluble in etherSoluble (in ethanol) |
| Siedepunkt | 69-70 °C (27 mm Hg)58 °C |
| Brechungsindex | 1.490-1.4971.4920-1.4950 |
| Physical Description | Colourless to yellow liquidSharp green slightly irritating aroma |
| FEMA | 4419 | 2-BUTYLISOTHIOCYANATE |
| Aggregatzustand | clear liquid to slightly cloudy liquid |
| Farbe | Colorless to Yellow to Green |
| Wichte | 0.93 |
| Geruch | at 0.01 % in propylene glycol. green |
| Geruchsart | green |
| JECFA Number | 1890 |
| InChIKey | TUFJIDJGIQOYFY-UHFFFAOYSA-N |
| LogP (Verteilungskoeffizient) | 2.81 |
| CAS Datenbank | 4426-79-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH226 (66.7%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Flam. Liq. 3 (66.7%) |
| UN-Transportnummer | 2927 |
| Zollcode | 2930.90.9250 |
| R-Sätze (R) | 23/24/25-36/37/38-36 |
| Sicherheitshinweise (S) | 26-27-38 |
| Gefahrenklasse | 8 |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Occurrence
Reported found in Cardamine amara.