HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 301729Erstellt: 27. Oktober 2026
2-(1,2-Benzoxazol-3-yl)acetic acid
1,2-BENZISOXAZOLE-3-ACETIC ACID · ZonisaMide Acid · Related Compound-I · SALOR-INT L157759-1EA · Zonisamide Impurity 5 · 1,2-Benzisoxazol-3-ylacetic · 3-acetic acid 1,2-benzisoxazole · 1,2-BENZISOXAZOL-3-YLACETIC ACID
https://huagongshe.com/de/chemical/301729
Identifikatoren & physikalische Daten
| CAS No. | 4865-84-3 |
|---|
| Summenformel | C9H7NO3 |
|---|
| Durchschnittliche Molmasse | 177,16 g/mol |
|---|
| Monoisotopische Masse | 177,04259308 g/mol |
|---|
| SMILES | O=C(O)Cc1noc2ccccc12 |
|---|
| InChIKey | BVSIAYQIMUUCRW-UHFFFAOYSA-N |
|---|
| PubChem CID | 301729 |
|---|
| ChEMBL | CHEMBL3792472 |
|---|
| EC No. | 610-430-6 |
|---|
| DTXSID | DTXSID80306794 |
|---|
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|
| Polarare Oberfläche (TPSA) | 63,3 |
|---|
| H-Brücken-Donoren | 1 |
|---|
| H-Brücken-Akzeptoren | 4 |
|---|
| Frei drehbare Bindungen | 2 |
|---|
| Schwere Atome | 13 |
|---|
| Formalladung | 0 |
|---|
| Komplexität | 207 |
|---|
| Schmelzpunkt | 123 °C |
|---|
| Siedepunkt | 377.3±17.0 °C(Predicted) |
|---|
| Dichte | 1.394±0.06 g/cm3(Predicted) |
|---|
| Lagerbedingungen | 2-8°C |
|---|
| Löslichkeit | soluble in Methanol |
|---|
| Aggregatzustand | powder to crystal |
|---|
| pKa (Säurekonstante) | 3.60±0.30(Predicted) |
|---|
| Farbe | White to Light yellow to Light orange |
|---|
| InChI | InChI=1S/C9H7NO3/c11-9(12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H,11,12) |
|---|
| InChIKey | BVSIAYQIMUUCRW-UHFFFAOYSA-N |
|---|
| SMILES | O1C2=C(C=CC=C2)C(CC(O)=O)=N1 |
|---|
| CAS Datenbank | 4865-84-3(CAS DataBase Reference) |
|---|
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|
| Hazard Classes and Categories | Acute Tox. 4 (97.6%) |
|---|
| Zollcode | 29349990 |
|---|
| R-Sätze (R) | 36/37/38 |
|---|
| Gefahrensymbole | Xi |
|---|
| Sicherheitshinweise (S) | 26-37/39 |
|---|
| Gefahrenklasse | IRRITANT |
|---|
