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2-Phenylbuttersure
90-27-7 · 2-PHENYLBUTANOIC ACID · Benzeneacetic acid, .alpha.-ethyl- · PHENYLBUTYRATE SODIUM · Phenobarbital Impurity 3 · alpha-Phenylbutyric acid · α-Ethylbenzeneacetic acid · Benzeneacetic acid, α-ethyl-
Identifikatoren & physikalische Daten
| CAS No. | 90-27-7 |
|---|---|
| Summenformel | C10H12O2 |
| Durchschnittliche Molmasse | 164,2 g/mol |
| Monoisotopische Masse | 164,08372962 g/mol |
| SMILES | CCC(C(=O)O)c1ccccc1 |
| InChIKey | OFJWFSNDPCAWDK-UHFFFAOYSA-N |
| PubChem CID | 7012 |
| ChEMBL | CHEMBL1616045 |
| ChEBI | CHEBI:86545 |
| EC No. | 201-982-5 |
| DTXSID | DTXSID90861682 |
| Lokaler Name | 2-Phenylbuttersure |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 148 |
| LogP (Verteilungskoeffizient) | 2.47 |
| Löslichkeit | 417 mg/mLChloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)insoluble |
| Schmelzpunkt | 47.5 °C39-42 °C (lit.) |
| Physical Description | Solid |
| Siedepunkt | 270-272 °C (lit.) |
| Dichte | 0,62 g/cm3 |
| Brechungsindex | 1.5150 |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 4.34±0.10(Predicted) |
| Farbe | White adhering crystalline powder |
| BRN | 509876 |
| InChI | 1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12) |
| InChIKey | OFJWFSNDPCAWDK-UHFFFAOYSA-N |
| SMILES | CCC(C(O)=O)c1ccccc1 |
| CAS Datenbank | 90-27-7(CAS DataBase Reference) |
| NIST chemische Informationen | Benzeneacetic acid, «alpha»-ethyl-(90-27-7) |
| EPA chemische Informationen | Benzeneacetic acid, .alpha.-ethyl- (90-27-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 70 reports by companies from 5 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 23-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19454Benzeneacetic acid, .alpha.-ethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163900 |
| RTECS-Nr. | ET5957500 |
| R-Sätze (R) | 22-20/21/22 |
| Toxizität | LD50 orl-mus: 1154 mg/kg BCFAAI 100,143,61 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 22-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
2-Phenylbutyric Acid is a metabolite of Butamirate. It exists in all living organisms, ranging from bacteria to humans. It is used as an antihyperlipidemic drug.