HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Hydroxyphthalsure
3-Hydroxyphthalicaci · 3-hydroxyphthalic acid · 3-hydroxyorthobenzenedimacetic acid · 1,2-Benzenedicarboxylicacid, 3-hydroxy-
Identifikatoren & physikalische Daten
| CAS No. | 601-97-8 |
|---|---|
| Summenformel | C8H6O5 |
| Durchschnittliche Molmasse | 182,13 g/mol |
| Monoisotopische Masse | 182,02152329 g/mol |
| SMILES | O=C(O)c1cccc(O)c1C(=O)O |
| InChIKey | MNUOZFHYBCRUOD-UHFFFAOYSA-N |
| PubChem CID | 69039 |
| ChEMBL | CHEMBL2420930 |
| ChEBI | CHEBI:204117 |
| EC No. | 210-011-4 |
| DTXSID | DTXSID60208848 |
| Lokaler Name | 3-Hydroxyphthalsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 94,8 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 225 |
| Schmelzpunkt | 161-163 °C |
| Siedepunkt | 422.5±40.0 °C(Predicted) |
| Dichte | 1.612±0.06 g/cm3(Predicted) |
| Lagerbedingungen | RT, stored under nitrogen |
| pKa (Säurekonstante) | 2.67±0.25(Predicted) |
| InChI | InChI=1S/C8H6O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H,(H,10,11)(H,12,13) |
| InChIKey | MNUOZFHYBCRUOD-UHFFFAOYSA-N |
| SMILES | C1(C(O)=O)=CC=CC(O)=C1C(O)=O |
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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Alarmwort | Warnung |
| Gefahrenhinweise | Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302 |
Anwendungen & Verwendung
Verwenden
3-Hydroxyphthalic Acid can be used to treat cancer.