HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Thiazolecarboxylic acid
THIAZOLE-4-CARBOXYLIC ACID · 3973/8/8 · NSC 195467 · AKOS BB-9161 · 4-CARBOXYTHIAZOLE · TIMTEC-BB SBB010166 · 4-Carboxy-1,3-thiazole · 4-THIAZOLECARBOXYLIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 3973-08-8 |
|---|---|
| Summenformel | C4H3NO2S |
| Durchschnittliche Molmasse | 129,14 g/mol |
| Monoisotopische Masse | 128,98844934 g/mol |
| SMILES | O=C(O)c1cscn1 |
| InChIKey | HMVYYTRDXNKRBQ-UHFFFAOYSA-N |
| PubChem CID | 304271 |
| ChEMBL | CHEMBL1236484 |
| EC No. | 628-056-7 |
| DTXSID | DTXSID30307857 |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 78,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 106 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Schmelzpunkt | 195-199 °C (lit.) |
| Siedepunkt | 191 °C |
| Dichte | 1.525±0.06 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 3.57±0.10(Predicted) |
| Farbe | White to Off-White |
| InChI | InChI=1S/C4H3NO2S/c6-4(7)3-1-8-2-5-3/h1-2H,(H,6,7) |
| InChIKey | HMVYYTRDXNKRBQ-UHFFFAOYSA-N |
| SMILES | S1C=C(C(O)=O)N=C1 |
| CAS Datenbank | 3973-08-8(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (13%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (13%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29341000 |
| R-Sätze (R) | 43 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 36/37 |
| Gefahrenklasse | IRRITANTSkin Sens. 1 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Thiazolecarboxylic Acid (cas# 3973-08-8) is a compound useful in organic synthesis.