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2-(Bis(methylsulfanyl)methylidene)propanedinitrile
2-(bis(methylthio)methylene)malononitrile · 2-[bis(methylsulfanyl)methylidene]propanedinitrile · NSC 202533 · AKOS UB-20051 · [Bis(methylthio)m · [Bis(Methylthio)Methylene]Malo · 1,1-Dicyano-2,2-bis(methylthio)ethene · [BIS(METHYLTHIO)METHYLENE]MALONONITRILE
Identifikatoren & physikalische Daten
| CAS No. | 5147-80-8 |
|---|---|
| Summenformel | C6H6N2S2 |
| Durchschnittliche Molmasse | 170,3 g/mol |
| Monoisotopische Masse | 169,99724055 g/mol |
| SMILES | CSC(SC)=C(C#N)C#N |
| InChIKey | FICQFRCPSFCFBY-UHFFFAOYSA-N |
| PubChem CID | 99229 |
| EC No. | 689-903-4 |
| DTXSID | DTXSID8073344 |
Chemische & physikalische Eigenschaften
| XLogP | 1,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 98,2 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 213 |
| Schmelzpunkt | 76-78°C |
| Siedepunkt | 248.3±40.0 °C(Predicted) |
| Dichte | 1.256±0.06 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | solid |
| Farbe | off-white |
| InChI | 1S/C6H6N2S2/c1-9-6(10-2)5(3-7)4-8/h1-2H3 |
| InChIKey | FICQFRCPSFCFBY-UHFFFAOYSA-N |
| SMILES | CS\C(SC)=C(\C#N)C#N |
| EPA chemische Informationen | Propanedinitrile, [bis(methylthio)methylene]- (5147-80-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2% (1 of 49) of reports.WarningH302 (93.9%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (12.2%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (16.3%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (16.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (12.2%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (14.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 49 reports by companies.There are 6 notifications provided by 48 of 49 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (93.9%)Acute Tox. 4 (12.2%)Skin Irrit. 2 (16.3%)Eye Irrit. 2 (16.3%)STOT SE 3 (14.3%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3439 |
| Zollcode | 2930909899 |
| R-Sätze (R) | 20/21/22-36/37/38-22 |
| Gefahrensymbole | T,Xi,Xn |
| hazard_note |
Anwendungen & Verwendung
Verwenden
2-[Bis(methylthio)methylene]malononitrile is used as pharmaceutical intermediate.