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Atropasure
2-PHENYLACRYLIC ACID · 2-Phenylpropenoic acid · NSC 20987 · ATROPIC ACID · Atropic Acid >10029 ATROPIC ACID · Cinacalcet ImpurityI · Α-PHENYLACRYLIC ACID · Atropic acid，492-38-6
Identifikatoren & physikalische Daten
| CAS No. | 492-38-6 |
|---|---|
| Summenformel | C9H8O2 |
| Durchschnittliche Molmasse | 148,16 g/mol |
| Monoisotopische Masse | 148,0524295 g/mol |
| SMILES | C=C(C(=O)O)c1ccccc1 |
| InChIKey | ONPJWQSDZCGSQM-UHFFFAOYSA-N |
| PubChem CID | 68114 |
| EC No. | 207-753-6 |
| DTXSID | DTXSID3075418 |
| Lokaler Name | Atropasure |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 166 |
| Schmelzpunkt | 106-107° |
| Siedepunkt | bp ~267° with partial decompn |
| Dichte | 1.0061 (rough estimate) |
| Brechungsindex | 1.5049 (estimate) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly)1.3g/L(20 ºC) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 3.86±0.11(Predicted) |
| Farbe | White to Off-White |
| Merck | 14,874 |
| Stabilität | Light Sensitive |
| Hauptanwendungen | pharmaceuticalpharmaceutical small molecule |
| InChI | 1S/C9H8O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-6H,1H2,(H,10,11) |
| InChIKey | ONPJWQSDZCGSQM-UHFFFAOYSA-N |
| SMILES | OC(=O)C(=C)c1ccccc1 |
| CAS Datenbank | 492-38-6(CAS DataBase Reference) |
| NIST chemische Informationen | Benzeneacetic acid, «alpha»-methylene-(492-38-6) |
| EPA chemische Informationen | Benzeneacetic acid, .alpha.-methylene- (492-38-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 9 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 05-09-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17944 |
| Hazard Classes and Categories | Acute Tox. 4 (33.3%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Zollcode | 29163990 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 26-36/37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Atropic acid is an Impurity of Ipratropium bromide and Atropine Sulfate. Atropic acid and β,β-dimethylatropic acid are plant growth regulators.
Herstellung & Synthese
synthetische
The synthesis of atropic acid involves several steps. Firstly, tropic acid is oxidized with hot KMnO4 to form benzoic acid. Secondly, tropic acid reacted with HBr to produce C9H9O2Br. Thirdly, C9H9O2Br is reacted with alcoholic KOH to yield atropic acid, C9H8O2. Finally, atropic acid is catalytically hydrogenated to form hydratropic acid, C9H10O2.