HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Phenylisobutyrsure
2-methyl-2-phenylpropanoic acid · 2-METHYL-2-PHENYLPROPIONIC ACID · TH 4161 · NSC 28952 · NSC 29095 · α, α-diMethyl acid · RARECHEM AL BO 1659 · Phenylisobutyric Aci
Identifikatoren & physikalische Daten
| CAS No. | 826-55-1 |
|---|---|
| Summenformel | C10H12O2 |
| Durchschnittliche Molmasse | 164,2 g/mol |
| Monoisotopische Masse | 164,08372962 g/mol |
| SMILES | CC(C)(C(=O)O)c1ccccc1 |
| InChIKey | YYEROYLAYAVZNW-UHFFFAOYSA-N |
| PubChem CID | 13222 |
| EC No. | 212-556-3 |
| DTXSID | DTXSID90231907 |
| Lokaler Name | 2-Phenylisobutyrsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 167 |
| Schmelzpunkt | 80-82°C |
| Siedepunkt | 146.5°C |
| Dichte | 1.089±0.06 g/cm3(Predicted) |
| Flammpunkt | 146.5°C |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly)Insoluble in water. |
| pKa (Säurekonstante) | 4.39±0.10(Predicted) |
| Aggregatzustand | Crystalline |
| Farbe | White |
| InChI | InChI=1S/C10H12O2/c1-10(2,9(11)12)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,11,12) |
| InChIKey | YYEROYLAYAVZNW-UHFFFAOYSA-N |
| SMILES | C1(=CC=CC=C1)C(C)(C)C(=O)O |
| LogP (Verteilungskoeffizient) | 2.3 at 20℃ |
| CAS Datenbank | 826-55-1(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 5.3% (1 of 19) of reports.WarningH315 (94.7%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 19 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 02-04-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6777 |
| Hazard Classes and Categories | Skin Irrit. 2 (94.7%) |
| Wassergefährdungsklasse (WGK) | WGK 1 |
| Zollcode | 2916399090 |
| R-Sätze (R) | 36/37/38-36/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36/37/39 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-Methyl-2-phenylpropionic acid is used in the synthesis of Fexofenadine hydrochloride