HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Butylisothiocyanat
1-Isothiocyanatobutane · Butane, 1-isothiocyanato- · NSC 194808 · butylmustardoil · BUTYLBORONICACID · Butyl mustard oil · butyl isorhodanide · butyl isorhodanate
Identifikatoren & physikalische Daten
| CAS No. | 592-82-5 |
|---|---|
| Summenformel | C5H9NS |
| Durchschnittliche Molmasse | 115,2 g/mol |
| Monoisotopische Masse | 115,04557029 g/mol |
| SMILES | CCCCN=C=S |
| InChIKey | LIMQQADUEULBSO-UHFFFAOYSA-N |
| PubChem CID | 11613 |
| ChEMBL | CHEMBL1814588 |
| ChEBI | CHEBI:50534 |
| EC No. | 209-770-4 |
| DTXSID | DTXSID7060467 |
| Lokaler Name | Butylisothiocyanat |
Chemische & physikalische Eigenschaften
| XLogP | 2,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 44,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 74,1 |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| LogP (Verteilungskoeffizient) | 2.92 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.952-0.9580.955 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Insoluble in waterSoluble (in ethanol)Insoluble in water. |
| Siedepunkt | 168.00 °C. @ 760.00 mm Hg167 °C70-71 °C35 mm Hg(lit.) |
| Brechungsindex | 1.492-1.498n20/D 1.5(lit.) |
| Physical Description | Yellowish liquidStrong irritating green aroma |
| Schmelzpunkt | 115 °C |
| FEMA | 4082 | BUTYL ISOTHIOCYANATE |
| Flammpunkt | 66 °C |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Light yellow |
| Geruch | at 0.01 % in propylene glycol. sulfury pungent green |
| Geruchsart | sulfurous |
| JECFA Number | 1561 |
| BRN | 906839 |
| Hauptanwendungen | cleaning productscosmeticsfood and beveragespersonal care |
| InChI | 1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3 |
| InChIKey | LIMQQADUEULBSO-UHFFFAOYSA-N |
| SMILES | CCCCN=C=S |
| LogP (Verteilungskoeffizient) | 2.53 |
| CAS Datenbank | 592-82-5(CAS DataBase Reference) |
| EPA chemische Informationen | Butane, 1-isothiocyanato- (592-82-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (65.6%): Toxic if swallowed [Danger Acute toxicity, oral]P233, P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P333+P317, P342+P316, P361+P364, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 160 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Butane, 1-isothiocyanato-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 3 (65.6%) |
| F | 3-21 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1693 6.1/PG 2 |
| Zollcode | 29309090 |
| RTECS-Nr. | NX8420500 |
| R-Sätze (R) | 20/21/22-34-42 |
| Gefahrensymbole | C |
| hazard_note | Corrosive/Moisture Sensitive |
| Sicherheitshinweise (S) | 23-26-36/37-39-45 |
| Gefahrenklasse | 8Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Resp. Sens. 1Skin Corr. 1BSkin Sens. 1 |
| Verpackungsgruppe | III |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
1-Butyl isothiocyanate participates in the synthesis and characterization of Poly(N-Propargylthiourea). Participates in the Synthesis of 2-Aminobenzothiazoles via Copper (I)-Catalyzed Cross-Coupling with Part-Per-Million Catalyst Loadings. Thiols reactions with 1-Butyl isothiocyanate in aquatic toxicity data in the TETRATOX assay and reactivity data in an abiotic thiol assay. utyl isothiocyanate has been used as capping reagent to immobilize the functionalized derivative of Oregon Green 514 molecular switch on a preformed amino self assembled monlayer.