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3,3-Diphenylpropionsure
3,3-Diphenylpropanoic acid · RARECHEM AL BO 0715 · TIMTEC-BB SBB007721 · Benzhydrylaceticacid · Diphenylpropionic aci · Diphenylpropionic acid · 3,3-diphenylpropanoate · 3,3-Dipenylpropionicacid
Identifikatoren & physikalische Daten
| CAS No. | 606-83-7 |
|---|---|
| Summenformel | C15H14O2 |
| Durchschnittliche Molmasse | 226,27 g/mol |
| Monoisotopische Masse | 226,09937969 g/mol |
| SMILES | O=C(O)CC(c1ccccc1)c1ccccc1 |
| InChIKey | BZQGAPWJKAYCHR-UHFFFAOYSA-N |
| PubChem CID | 64798 |
| ChEMBL | CHEMBL1897989 |
| EC No. | 210-125-4 |
| DTXSID | DTXSID1060554 |
| Lokaler Name | 3,3-Diphenylpropionsure |
Chemische & physikalische Eigenschaften
| XLogP | 3,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 219 |
| Schmelzpunkt | 151-154 °C (lit.) |
| Siedepunkt | 327.88°C (rough estimate) |
| Dichte | 1.0891 (rough estimate) |
| Brechungsindex | 1.6530 (estimate) |
| Flammpunkt | 113 °C |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)slightly soluble |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 4.45±0.10(Predicted) |
| Farbe | White to light yellow |
| BRN | 1912506 |
| InChI | 1S/C15H14O2/c16-15(17)11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,16,17) |
| InChIKey | BZQGAPWJKAYCHR-UHFFFAOYSA-N |
| SMILES | OC(=O)CC(c1ccccc1)c2ccccc2 |
| CAS Datenbank | 606-83-7(CAS DataBase Reference) |
| NIST chemische Informationen | Benzenepropanoic acid, «beta»-phenyl-(606-83-7) |
| EPA chemische Informationen | 3,3-Diphenylpropionic acid (606-83-7) |
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 6 reports by companies from 3 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 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 22-24/25-37/39-26 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3,3-Diphenylpropionic Acid is used in the preparation of steroid 5α-reductase inhibiting acylpiperidines. It can also be used in the preparation of calpain-inhibitory piptidyl α-ketoacids and esters.