HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Phenylvaleriansaeure
5-PHENYLPENTANOIC ACID · 5PV · 5-Phenylvalerate · Phenylvaleric acid · phenylpentanoicacid · 5-phenyl-valericaci · RARECHEM AH CK 0159 · Benzenevaleric acid
Identifikatoren & physikalische Daten
| CAS No. | 2270-20-4 |
|---|---|
| Summenformel | C11H14O2 |
| Durchschnittliche Molmasse | 178,23 g/mol |
| Monoisotopische Masse | 178,09937969 g/mol |
| SMILES | O=C(O)CCCCc1ccccc1 |
| InChIKey | BYHDDXPKOZIZRV-UHFFFAOYSA-N |
| PubChem CID | 16757 |
| ChEMBL | CHEMBL443064 |
| ChEBI | CHEBI:40131 |
| EC No. | 218-872-8 |
| DTXSID | DTXSID80177229 |
| Lokaler Name | 5-Phenylvaleriansaeure |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 148 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| LogP (Verteilungskoeffizient) | 2.942.73 |
| Löslichkeit | 0.61 mg/mL at 25 °C1.777g/L(30 ºC) |
| Schmelzpunkt | 57.5 °C58-60 °C (lit.) |
| Physical Description | Solid |
| Dissociation Constants | 4.56 |
| Siedepunkt | 177-178 °C/13 mmHg (lit.) |
| Dichte | 1.0292 (rough estimate) |
| Brechungsindex | 1.4920 (estimate) |
| Flammpunkt | 176-178°C/12mm |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | pKa 4.59 ± 0.02(H2O,t =25±0.5,I=0.015(KCl)) (Uncertain) |
| Farbe | White to Almost white |
| BRN | 2049062 |
| InChI | InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13) |
| InChIKey | BYHDDXPKOZIZRV-UHFFFAOYSA-N |
| SMILES | C1(CCCCC(O)=O)=CC=CC=C1 |
| CAS Datenbank | 2270-20-4(CAS DataBase Reference) |
| NIST chemische Informationen | 5-Phenylvaleric acid(2270-20-4) |
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 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 |
| Zollcode | 29163900 |
| RTECS-Nr. | YV7816000 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 22-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
5-phenylvaleric acid is used as organic intermediates.