HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 737474Erstellt: 27. Oktober 2026
3-Phenylisoxazole-5-carboxylic Acid
AKOS BC-1271 · AKOS B028629 · TIMTEC-BB SBB007338 · ART-CHEM-BB B028629 · 5-Carboxy-3-phenylisoxazole · 3-phenyl-5-isoxazolecarboxylate · 3-Phenyl-5-isoxazolecarboxylic acid · 3-PHENYL-ISOXAZOLE-5-CARBOXYLIC ACID
https://huagongshe.com/de/chemical/737474
Identifikatoren & physikalische Daten
| CAS No. | 14442-12-7 |
|---|
| Summenformel | C10H7NO3 |
|---|
| Durchschnittliche Molmasse | 189,17 g/mol |
|---|
| Monoisotopische Masse | 189,04259308 g/mol |
|---|
| SMILES | O=C(O)c1cc(-c2ccccc2)no1 |
|---|
| InChIKey | YGTFDJRCCBKLDM-UHFFFAOYSA-N |
|---|
| PubChem CID | 737474 |
|---|
| ChEMBL | CHEMBL4089780 |
|---|
| EC No. | 681-064-2 |
|---|
| DTXSID | DTXSID00353245 |
|---|
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|
| Polarare Oberfläche (TPSA) | 63,3 |
|---|
| H-Brücken-Donoren | 1 |
|---|
| H-Brücken-Akzeptoren | 4 |
|---|
| Frei drehbare Bindungen | 2 |
|---|
| Schwere Atome | 14 |
|---|
| Formalladung | 0 |
|---|
| Komplexität | 213 |
|---|
| Schmelzpunkt | 159-163 °C(lit.) |
|---|
| Siedepunkt | 200°C |
|---|
| Dichte | 1.320±0.06 g/cm3(Predicted) |
|---|
| Lagerbedingungen | 2-8°C |
|---|
| Löslichkeit | soluble in Methanol |
|---|
| Aggregatzustand | powder to crystal |
|---|
| pKa (Säurekonstante) | 2.23±0.10(Predicted) |
|---|
| Farbe | White to Yellow to Green |
|---|
| InChI | 1S/C10H7NO3/c12-10(13)9-6-8(11-14-9)7-4-2-1-3-5-7/h1-6H,(H,12,13) |
|---|
| InChIKey | YGTFDJRCCBKLDM-UHFFFAOYSA-N |
|---|
| SMILES | OC(=O)c1cc(no1)-c2ccccc2 |
|---|
| CAS Datenbank | 14442-12-7(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 6 reports by companies from 3 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 |
|---|
| Zollcode | 2934999090 |
|---|
| Gefahrensymbole | Xi |
|---|
| Gefahrenklasse | IRRITANT |
|---|
| Lagerklasse | 11 - Combustible Solids |
|---|
