HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1-Phenylcyclopropancarbonsure
1-phenylcyclopropanecarboxylic acid · AKOS BB-9362 · RARECHEM AL BO 1075 · LABOTEST-BB LT00451798 · 1-phenyl-1-cyclopropanecarboxylate · 1-phenyl-1-cycloprocarboxylic acid · 1-Phenylcyclopropan-carboxylic acid · 1-Phenyl-1-cyclopropanecarboxylicaci
Identifikatoren & physikalische Daten
| CAS No. | 6120-95-2 |
|---|---|
| Summenformel | C10H10O2 |
| Durchschnittliche Molmasse | 162,18 g/mol |
| Monoisotopische Masse | 162,06807956 g/mol |
| SMILES | O=C(O)C1(c2ccccc2)CC1 |
| InChIKey | IWWCCNVRNHTGLV-UHFFFAOYSA-N |
| PubChem CID | 80206 |
| EC No. | 228-090-9 |
| DTXSID | DTXSID10210118 |
| Lokaler Name | 1-Phenylcyclopropancarbonsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 188 |
| Schmelzpunkt | 85-87 °C (lit.) |
| Siedepunkt | 248.88°C (rough estimate) |
| Dichte | 1.0613 (rough estimate) |
| Brechungsindex | 1.5782 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Methanol |
| pKa (Säurekonstante) | 4.30±0.20(Predicted) |
| Aggregatzustand | Crystals, Crystalline Powder or Chunks |
| Farbe | White to beige |
| InChI | InChI=1S/C10H10O2/c11-9(12)10(6-7-10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12) |
| InChIKey | IWWCCNVRNHTGLV-UHFFFAOYSA-N |
| SMILES | C1(C2=CC=CC=C2)(C(O)=O)CC1 |
| CAS Datenbank | 6120-95-2(CAS DataBase Reference) |
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 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Cyclopropanecarboxylic acid, 1-phenyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29163990 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 24/25 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
1-Phenyl-1-cyclopropanecarboxylic Acid, is an intermediate in the synthesis of pharmaceutical products including inhibitors and anticancer compounds. It is also used as the starting material in the synthesis of 2-(1-Phenylcyclopropyl)-4-oxazolecarboxylic Acid (P319785).