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3-(4-Fluorophenyl)propionic acid
3-(4-FLUOROPHENYL)PROPANOIC ACID · AKOS BC-2700 · 3-(4-fluorophenyl)propanoate · 4-fluorobenzenepropionic acid · 4-Fluoro-benzenepropanoic acid · Benzenepropanoic acid, 4-fluoro- · 3-(4-Fluorophenyl)propionic acid · 3-(4-FLUOROPHENYL)PROPRIONIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 459-31-4 |
|---|---|
| Summenformel | C9H9FO2 |
| Durchschnittliche Molmasse | 168,16 g/mol |
| Monoisotopische Masse | 168,05865775 g/mol |
| SMILES | O=C(O)CCc1ccc(F)cc1 |
| InChIKey | ZMKXWDPUXLPHCA-UHFFFAOYSA-N |
| PubChem CID | 136302 |
| EC No. | 670-328-2 |
| DTXSID | DTXSID50196644 |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 151 |
| Schmelzpunkt | 86-91 °C (lit.) |
| Siedepunkt | 105-107 °C(Press: 22 Torr) |
| Dichte | 1.222±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | slightly sol. in Methanol |
| Aggregatzustand | Crystalline Powder or Crystals |
| pKa (Säurekonstante) | 4+-.0.10(Predicted) |
| Farbe | White to off-white |
| BRN | 1869084 |
| InChI | InChI=1S/C9H9FO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12) |
| InChIKey | ZMKXWDPUXLPHCA-UHFFFAOYSA-N |
| SMILES | C1(CCC(O)=O)=CC=C(F)C=C1 |
| CAS Datenbank | 459-31-4(CAS DataBase Reference) |
| NIST chemische Informationen | 3-(4-Fluorophenyl)propionic acid(459-31-4) |
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 10 reports by companies from 6 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 |
| Zollcode | 29163990 |
| R-Sätze (R) | 34-36/37/38 |
| Gefahrensymbole | C,Xi |
| hazard_note | Corrosive |
| Sicherheitshinweise (S) | 45-36/37/39-26-37/39 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 13 - Non Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-(4-Fluorophenyl)propionic acid may be used in the synthesis of 2-oxopiperazine guanidine analog.