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Acetic acid, 2-isothiocyanato-, ethyl ester
GLYNCS · ETHYL ISOTHIOCYANATO · Ethyl isothiocyanoacetate · ETHYL ISOTHIOCYANATOACETATE · ETHYL 2-ISOTHIOCYANATOACETATE · Isothiocyanoacetic acid ethyl · EthylIsothiocyanatoacetate>carbethoxymethylisothiocyanate · 2-Ethyl isothiocyanate acetate
Identifikatoren & physikalische Daten
| CAS No. | 24066-82-8 |
|---|---|
| Summenformel | C5H7NO2S |
| Durchschnittliche Molmasse | 145,18 g/mol |
| Monoisotopische Masse | 145,01974946 g/mol |
| SMILES | CCOC(=O)CN=C=S |
| InChIKey | IYPSSPPKMLXXRN-UHFFFAOYSA-N |
| PubChem CID | 32202 |
| EC No. | 417-720-1 |
| DTXSID | DTXSID40885252 |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 70,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 140 |
| Siedepunkt | 104-106 °C/7 mmHg (lit.) |
| Dichte | 1.171 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.502(lit.) |
| Flammpunkt | 228 °F |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Red to Green |
| Wichte | 1.171 |
| InChI | InChI=1S/C5H7NO2S/c1-2-8-5(7)3-6-4-9/h2-3H2,1H3 |
| InChIKey | IYPSSPPKMLXXRN-UHFFFAOYSA-N |
| SMILES | C(OCC)(=O)CN=C=S |
| CAS Datenbank | 24066-82-8(CAS DataBase Reference) |
| EPA chemische Informationen | Acetic acid, isothiocyanato-, ethyl ester (24066-82-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]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 45 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.DangerH301 (50%): Toxic if swallowed [Danger Acute toxicity, oral] |
|---|---|
| Regulatorische Informationen | PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Status: No longer Valid Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/8413 |
| Hazard Classes and Categories | Acute Tox. 3 (50%)Acute Tox. 4 (97.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2810 6.1/PG 2 |
| Zollcode | 29309090 |
| RTECS-Nr. | AI5020000 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Toxizität | rat,LDLo,subcutaneous,350mg/kg (350mg/kg),PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSIONBEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD,Archives Internationales de Pharmacodynamie et de Therapie. Vol. 35, Pg. 314, 1929. |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-36/37/39 |
| Gefahrenklasse | IRRITANT-HARMFULAcute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
Anwendungen & Verwendung
Verwenden
Ethyl isothiocyanatoacetate has been used in the synthesis of:fused pyrimidinesethyl (3-substituted 5-thioxo-1,2,4-triazolin-4-yl)acetates via addition-cyclization reaction with carboxylic acid hydrazides in the presence of sodium ethoxide3-O-amino-2-thiohydantoinsquinazoline, benzothienopyrimidine and benzofuropyrimidinethiazolo[5,4-d]thiazole