HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
isopropylisothiocyanat
IPNCS · Isopropyl isothiocya · Maribavir Impurity 70 · Isothiocyanato-2-propane · ISOPROPYL ISOTHIOCYANATE · 2-ISOTHIOCYANATO-PROPANE · Propane, 2-isothiocyanato- · IsopropylIsothiocyanate>Isopropyl isothiocyate, 99%
Identifikatoren & physikalische Daten
| CAS No. | 2253-73-8 |
|---|---|
| Summenformel | C4H7NS |
| Durchschnittliche Molmasse | 101,17 g/mol |
| Monoisotopische Masse | 101,02992022 g/mol |
| SMILES | CC(C)N=C=S |
| InChIKey | VHBFEIBMZHEWSX-UHFFFAOYSA-N |
| PubChem CID | 75263 |
| ChEMBL | CHEMBL2208211 |
| EC No. | 218-851-3 |
| DTXSID | DTXSID60177045 |
| Lokaler Name | isopropylisothiocyanat |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 44,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 71,6 |
| SpringerMaterials Properties | Coriolis coupling |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.947-0.9550.948 g/mL at 25 °C (lit.) |
| Löslichkeit | Very slightly soluble in waterfreely soluble in etherSoluble (in ethanol)Miscible with methanol. Hydrolyzes in water. |
| Siedepunkt | 68-70 °C (67 mm Hg)29-30 °C/10 mmHg (lit.) |
| Brechungsindex | 1.489-1.497n20/D 1.493(lit.) |
| Physical Description | Colourless liquidPenetrating mustard-like aroma |
| Schmelzpunkt | 168-170 °C |
| FEMA | 4425 | ISOPROPYL ISOTHIOCYANATE |
| Flammpunkt | 104 °F |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Store in freezer, under -20°C |
| Aggregatzustand | clear liquid |
| Wichte | 0.95 |
| Farbe | Colorless to Light orange to Yellow |
| Geruch | at 0.01 % in propylene glycol. pungent mustard |
| Geruchsart | alliaceous |
| JECFA Number | 1888 |
| BRN | 1739163 |
| InChI | 1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3 |
| InChIKey | VHBFEIBMZHEWSX-UHFFFAOYSA-N |
| SMILES | CC(C)N=C=S |
| LogP (Verteilungskoeffizient) | 1.82 |
| CAS Datenbank | 2253-73-8(CAS DataBase Reference) |
| NIST chemische Informationen | Isopropyl isothiocyanate(2253-73-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH226 (95.8%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 26-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32690 |
| Hazard Classes and Categories | Flam. Liq. 3 (95.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 1993 3/PG 3 |
| Zollcode | 29309090 |
| R-Sätze (R) | 10-36/37/38-23/24/25 |
| Gefahrensymbole | Xi,T |
| Sicherheitshinweise (S) | 16-26-36-45-38-36/37/39-28A |
| Gefahrenklasse | 8Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Occurrence
Reported found in Brussel sprouts, Chinese cabbage, Japanese horseradish, and wasabi.
Verwenden
Isopropyl isothiocyanate is used as is an antimicrobial agent. It is also used as medicinal intermediate.