HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Hydratropasaeure
HYDRATROPIC ACID · DL-2-PHENYLPROPIONIC ACID · Benzeneacetic acid, .alpha.-methyl- · 2-Phenylproplonic Acid · (±)-α-methylphenylaceticacid · (±)-2-Phenylpropionic acid, (±)-Hydratropic acid · dl-PPA · 2-Phenylpropionic
Identifikatoren & physikalische Daten
| CAS No. | 2328-24-7 |
|---|---|
| Summenformel | C9H10O2 |
| Durchschnittliche Molmasse | 150,17 g/mol |
| Monoisotopische Masse | 150,06807956 g/mol |
| SMILES | CC(C(=O)O)c1ccccc1 |
| InChIKey | YPGCWEMNNLXISK-UHFFFAOYSA-N |
| PubChem CID | 10296 |
| ChEMBL | CHEMBL370925 |
| ChEBI | CHEBI:48526 |
| EC No. | 207-752-0 |
| DTXSID | DTXSID80862027 |
| Lokaler Name | Hydratropasaeure |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 136 |
| Physical Description | Solid |
| Kovats Retention Index | 1300 |
| Schmelzpunkt | 5 °C |
| Siedepunkt | 260-262 °C (lit.) |
| Dichte | 1.1 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.522(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | 9.9g/l10 g/L (20 ºC) |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 4.34±0.10(Predicted) |
| Farbe | Clear pale yellow to yellow |
| pH | 3 (5g/l, H2O, 20℃) |
| BRN | 1863558 |
| InChI | 1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11) |
| InChIKey | YPGCWEMNNLXISK-UHFFFAOYSA-N |
| SMILES | CC(C(O)=O)c1ccccc1 |
| LogP (Verteilungskoeffizient) | 1.699 (est) |
| CAS Datenbank | 492-37-5(CAS DataBase Reference) |
| NIST chemische Informationen | Benzeneacetic acid, «alpha»-methyl-(492-37-5) |
| EPA chemische Informationen | Benzeneacetic acid, .alpha.-methyl- (492-37-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (86%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 50 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)2-Phenylpropionic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (98%)Eye Irrit. 2A (98%)STOT SE 3 (86%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi,C |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
| Gefahrenklasse | Eye Dam. 1Skin Corr. 1B |
Anwendungen & Verwendung
Verwenden
2-Phenylpropionic acid is used in the preparation of ibuprofen derivatives for their anti-inflammatory activity. Also used in nucleation inhibitors in Dutch resolution of diastereomers.