HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Isobutylbenzoic acid
8861-88-0 · IBUPROFEN IMP S · Isobutylbenzoicacid · Ibuprofen Impurity S · IBuprofen Impurity 61 · p-isobutyl-benzoicaci · P-ISOBUTYLBENZOIC ACID · 4-Isobutylbenzoic acid
Identifikatoren & physikalische Daten
| CAS No. | 38661-88-0 |
|---|---|
| Summenformel | C11H14O2 |
| Durchschnittliche Molmasse | 178,23 g/mol |
| Monoisotopische Masse | 178,09937969 g/mol |
| SMILES | CC(C)Cc1ccc(C(=O)O)cc1 |
| InChIKey | VUBBCFWWSKOHTH-UHFFFAOYSA-N |
| PubChem CID | 38111 |
| ChEMBL | CHEMBL4083814 |
| EC No. | 630-992-6 |
| DTXSID | DTXSID00192116 |
Chemische & physikalische Eigenschaften
| XLogP | 3,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 167 |
| Schmelzpunkt | 144°C |
| Siedepunkt | 293.1±19.0 °C(Predicted) |
| Dichte | 1.059±0.06 g/cm3(Predicted) |
| Lagerbedingungen | -20°C Freezer |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 4.32±0.10(Predicted) |
| Farbe | White to Off-White |
| Hauptanwendungen | pharmaceutical |
| InChI | InChI=1S/C11H14O2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13) |
| InChIKey | VUBBCFWWSKOHTH-UHFFFAOYSA-N |
| SMILES | C1C=C(C(=O)O)C=CC=1CC(C)C |
| CAS Datenbank | 38861-88-0(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): 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 38 reports by companies from 1 notifications to the ECHA C&L Inventory.H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%)Acute Tox. 4 (75%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Zollcode | 2916399090 |
| RTECS-Nr. | DH3073800 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralAquatic Chronic 3 |
Anwendungen & Verwendung
Verwenden
4-Isobutylbenzoic Acid is used in the studies for the identification of the degradation products and potential impurities in Ibuprofen. 4-Isobutylbenzoic Acid is also applied in the determination of related substances in dexibuprofen using HPLC.