HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2,5-Dimethyl-3-furosure
2,5-DIMETHYLFURAN-3-CARBOXYLIC ACID · pyrotritaric acid · TIMTEC-BB SBB004165 · 2,5-DIMETHYL-3-FUORIC ACID · 2,5-Dimethyl-3-furoic acid · 2,5-Dimethyl-3-furoic acid,98% · 2,5-Dimethyl-3-furoic acid 98% · 2,5-dimethyl-3-furancarboxylate
Identifikatoren & physikalische Daten
| CAS No. | 636-44-2 |
|---|---|
| Summenformel | C7H8O3 |
| Durchschnittliche Molmasse | 140,14 g/mol |
| Monoisotopische Masse | 140,04734412 g/mol |
| SMILES | Cc1cc(C(=O)O)c(C)o1 |
| InChIKey | CNTHHNPBADVTRY-UHFFFAOYSA-N |
| PubChem CID | 69465 |
| EC No. | 211-257-5 |
| DTXSID | DTXSID30212977 |
| Lokaler Name | 2,5-Dimethyl-3-furosure |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 50,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 144 |
| Schmelzpunkt | 137-140 °C (lit.) |
| Siedepunkt | 240.6±35.0 °C(Predicted) |
| Dichte | 1.194±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Storage temp. 2-8°C |
| pKa (Säurekonstante) | 4.56±0.26(Predicted) |
| Aggregatzustand | powder to crystaline |
| Farbe | White to Orange to Green |
| InChI | InChI=1S/C7H8O3/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3,(H,8,9) |
| InChIKey | CNTHHNPBADVTRY-UHFFFAOYSA-N |
| SMILES | O1C(C)=CC(C(O)=O)=C1C |
| CAS Datenbank | 636-44-2(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3261 |
| Zollcode | 29321900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2,5-Dimethyl-3-furoic acid may be used as carboxylato ligand in the preparation of the following titanocene complexes:[Ti(η5-C5H5)2(OOC-dmf)2][Ti(η5-C5H4Me)2(OOC-dmf)2]