HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Mesylacetonitril
2-(METHYLSULFONYL)ACETONITRILE · NSC 207832 · CHEBI:32444 · mesylacetonitrile · 2-mesylacetonitrile · Methylsufonylacetonitrile · CYANOMETHYLSULFONYLMETHANE · Methylsulfonylacetonitrile
Identifikatoren & physikalische Daten
| CAS No. | 2274-42-2 |
|---|---|
| Summenformel | C3H5NO2S |
| Durchschnittliche Molmasse | 119,14 g/mol |
| Monoisotopische Masse | 119,0040994 g/mol |
| SMILES | CS(=O)(=O)CC#N |
| InChIKey | FOTRKCAZUSJCQD-UHFFFAOYSA-N |
| PubChem CID | 75283 |
| ChEMBL | CHEMBL4468738 |
| ChEBI | CHEBI:32444 |
| EC No. | 218-888-5 |
| DTXSID | DTXSID40177280 |
| Lokaler Name | Mesylacetonitril |
Chemische & physikalische Eigenschaften
| XLogP | -1,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 66,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 177 |
| LogP (Verteilungskoeffizient) | -1.42 |
| Schmelzpunkt | 81-84 °C(lit.) |
| Siedepunkt | 360.6±25.0 °C(Predicted) |
| Dichte | 1.288±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Aggregatzustand | Powder or Crystalline Powder |
| Farbe | White to off-white |
| Löslichkeit | Slightly soluble in water. |
| BRN | 969929 |
| InChI | InChI=1S/C3H5NO2S/c1-7(5,6)3-2-4/h3H2,1H3 |
| InChIKey | FOTRKCAZUSJCQD-UHFFFAOYSA-N |
| SMILES | C(#N)CS(C)(=O)=O |
| CAS Datenbank | 2274-42-2(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (93.9%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (93.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3439 6.1/PG 3 |
| Zollcode | 2926907090 |
| R-Sätze (R) | 20/21/22 |
| Gefahrensymbole | Xn,T |
| Sicherheitshinweise (S) | 22-26-36 |
| Gefahrenklasse | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
Methylsulfonylacetonitrile is used in preparation of substituted pyrimidinylamino isoquinoline and naphthyridine compounds as inhibitors of mutant forms of EGFR.