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4,6-Dichloro-2-(methylsulfanyl)pyrimidine-5-carbonitrile
5-Cyano-4,6-dichloro-2-(methylthio)pyrimidine · 2-(Methylthio)-4,6-dichloro-5-cyanopyrimidine · ,6-DICHLORO-2-(METHYLTHIO)PYRIMIDINE-5-CARBONITRILE · 4,6-Dichloro-2-(methylthio)pyrimidine-5-carbonitrile · 4,6-Dichloro-2-(methylthio)-5-pyrimidinecarbonitrile · 5-PyriMidinecarbonitrile, 4,6-dichloro-2-(Methylthio)- · 4,6-DICHLORO-2-METHYLSULFANYL-PYRIMIDINE-5-CARBONITRILE · 4,6-DICHLORO-2-(METHYLTHIO)PYRIMIDINE-5-CARBONITRILE ISO 9001：2015 REACH
Identifikatoren & physikalische Daten
| CAS No. | 33097-13-1 |
|---|---|
| Summenformel | C6H3Cl2N3S |
| Durchschnittliche Molmasse | 220,08 g/mol |
| Monoisotopische Masse | 218,94247346 g/mol |
| SMILES | CSc1nc(Cl)c(C#N)c(Cl)n1 |
| InChIKey | GLOOTGZVAHKTJS-UHFFFAOYSA-N |
| PubChem CID | 4201620 |
| EC No. | 694-520-0 |
| DTXSID | DTXSID80400786 |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 74,9 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 192 |
| Schmelzpunkt | 103-105°C |
| Siedepunkt | 367.3±37.0 °C(Predicted) |
| Dichte | 1.58±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Inert atmosphere,2-8°C |
| Löslichkeit | Chloroform, Ethyl Acetate |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | -7.56±0.39(Predicted) |
| Farbe | Light Yellow |
| InChI | InChI=1S/C6H3Cl2N3S/c1-12-6-10-4(7)3(2-9)5(8)11-6/h1H3 |
| InChIKey | GLOOTGZVAHKTJS-UHFFFAOYSA-N |
| SMILES | C1(SC)=NC(Cl)=C(C#N)C(Cl)=N1 |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (95%): Toxic if swallowed [Danger Acute toxicity, oral]P260, P264, P270, P280, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (95%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 2923 |
| Zollcode | 2933599590 |
| R-Sätze (R) | 25-34 |
| Gefahrensymbole | T,C |
| Sicherheitshinweise (S) | 26-36/37/39-45 |
| Verpackungsgruppe | Ⅲ |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Gefahrenklasse | Acute Tox. 3 OralSkin Corr. 1B |
Anwendungen & Verwendung
Verwenden
4,6-Dichloro-2-(methylthio)pyrimidine-5-carbonitrile (cas# 33097-13-1) is a compound useful in organic synthesis.