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(4-Bromphenoxy)essigsure
4-BROMOPHENOXYACETIC ACID · AKOS BBB/216 · AKOS BBS-00001063 · IFLAB-BB F1924-0026 · p-BroMophenoxyacetic · p-Bromophenoxyacetate · LABOTEST-BB LT00000328 · 4-BroMophenoxacetic acid
Identifikatoren & physikalische Daten
| CAS No. | 1878-91-7 |
|---|---|
| Summenformel | C8H7BrO3 |
| Durchschnittliche Molmasse | 231,04 g/mol |
| Monoisotopische Masse | 229,95786 g/mol |
| SMILES | O=C(O)COc1ccc(Br)cc1 |
| InChIKey | SZEBGAQWWSUOHT-UHFFFAOYSA-N |
| PubChem CID | 74657 |
| ChEMBL | CHEMBL173307 |
| EC No. | 217-530-5 |
| DTXSID | DTXSID2062034 |
| Lokaler Name | (4-Bromphenoxy)essigsure |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 152 |
| Schmelzpunkt | 149-153 °C(lit.) |
| Siedepunkt | 337.9±17.0 °C(Predicted) |
| Dichte | 1.6494 (rough estimate) |
| Brechungsindex | 1.4730 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Methanol |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 3.09±0.10(Predicted) |
| Farbe | White to Almost white |
| InChI | 1S/C8H7BrO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11) |
| InChIKey | SZEBGAQWWSUOHT-UHFFFAOYSA-N |
| SMILES | OC(=O)COc1ccc(Br)cc1 |
| CAS Datenbank | 1878-91-7(CAS DataBase Reference) |
| EPA chemische Informationen | Acetic acid, (4-bromophenoxy)- (1878-91-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29189900 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 24/25 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Bromophenoxyacetic acid may be used as a starting material in the preparation of radioiodinated phenoxyacetic acid derivatives with potential application as radiopharmaceuticals.