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4-Methylthiosemicarbazid
4-METHYL-3-THIOSEMICARBAZIDE · methylthiosemicarbazide · n-methylthiosemicarbazide · b1130 · 4-Methylthiourea · 4-Methylthiosemicarb · Methyl-3-thioseMicarbaz · 4-METHYLTHIOSEMICARBAZIDE
Identifikatoren & physikalische Daten
| CAS No. | 6610-29-3 |
|---|---|
| Summenformel | C2H7N3S |
| Durchschnittliche Molmasse | 105,17 g/mol |
| Monoisotopische Masse | 105,03606841 g/mol |
| SMILES | CNC(=S)NN |
| InChIKey | PTVZQOAHCSKAAS-UHFFFAOYSA-N |
| PubChem CID | 2723853 |
| ChEMBL | CHEMBL3182946 |
| EC No. | 229-563-2 |
| DTXSID | DTXSID7044390 |
| Lokaler Name | 4-Methylthiosemicarbazid |
Chemische & physikalische Eigenschaften
| XLogP | -0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 82,2 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 52 |
| Schmelzpunkt | 135-138 °C (lit.) |
| Siedepunkt | 168.4±23.0 °C(Predicted) |
| Dichte | 1.155 (estimate) |
| Dampfdruck | 0Pa at 25℃ |
| Brechungsindex | 1.5800 (estimate) |
| Lagerbedingungen | Poison room |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly)Soluble in alcohol. Slightly soluble in water. |
| pKa (Säurekonstante) | 11.45±0.70(Predicted) |
| Aggregatzustand | solid |
| Farbe | White to Off-White |
| BRN | 605575 |
| InChI | 1S/C2H7N3S/c1-4-2(6)5-3/h3H2,1H3,(H2,4,5,6) |
| InChIKey | PTVZQOAHCSKAAS-UHFFFAOYSA-N |
| SMILES | CNC(=S)NN |
| LogP (Verteilungskoeffizient) | -1.21 |
| CAS Datenbank | 6610-29-3(CAS DataBase Reference) |
| EPA chemische Informationen | Hydrazinecarbothioamide, N-methyl- (6610-29-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 4 notifications to the ECHA C&L Inventory.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. |
|---|---|
| Regulatorische Informationen | Status: Cease Manufacture Update: 11-05-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/10986 |
| Hazard Classes and Categories | Acute Tox. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2811 6.1/PG 2 |
| Zollcode | 2930.90.9250 |
| RTECS-Nr. | MV1407370 |
| R-Sätze (R) | 28 |
| Gefahrensymbole | T+ |
| Sicherheitshinweise (S) | 45-28A-1 |
| Gefahrenklasse | 6.1Acute Tox. 2 Oral |
| Verpackungsgruppe | II |
| Lagerklasse | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
Anwendungen & Verwendung
Verwenden
4-Methyl-3-thiosemicarbazide is used in the analysis of electronic features of sulfur-using high-resolution, low-temperature X-ray diffraction data sets. Further, it acts as an intermediate in organic synthesis.