HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Isopropylsalicylic acid
3-isopropyl-salicylicaci · 3-ISOPROPYLSALICYLIC ACID · 2-HYDROXY-3-ISOPROPYLBENZOIC ACID · 2-hydroxy-3-propan-2-ylbenzoicaci · 2-Hydroxy-3-isopropylbenzoic acid 98% · Benzoic acid, 2-hydroxy-3-(1-methylethyl)-
Identifikatoren & physikalische Daten
| CAS No. | 7053-88-5 |
|---|---|
| Summenformel | C10H12O3 |
| Durchschnittliche Molmasse | 180,2 g/mol |
| Monoisotopische Masse | 180,07864424 g/mol |
| SMILES | CC(C)c1cccc(C(=O)O)c1O |
| InChIKey | XGAYQDWZIPRBPF-UHFFFAOYSA-N |
| PubChem CID | 201887 |
| ChEMBL | CHEMBL54049 |
| EC No. | 625-384-2 |
| DTXSID | DTXSID30220799 |
Chemische & physikalische Eigenschaften
| XLogP | 3,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 189 |
| Schmelzpunkt | 73-75 °C(lit.) |
| Siedepunkt | 301.6±35.0 °C(Predicted) |
| Dichte | 1+-.0.06 g/cm3(Predicted) |
| pKa (Säurekonstante) | 3.03±0.10(Predicted) |
| Aggregatzustand | solid |
| InChI | InChI=1S/C10H12O3/c1-6(2)7-4-3-5-8(9(7)11)10(12)13/h3-6,11H,1-2H3,(H,12,13) |
| InChIKey | XGAYQDWZIPRBPF-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=CC(C(C)C)=C1O |
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 39 reports by companies from 2 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 |
| RTECS-Nr. | VO4378000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39-36 |
Anwendungen & Verwendung
Verwenden
2-Hydroxy-3-isopropylbenzoic acid may be used in the preparation of 3-isopropylgentisic acid.