HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
(2-Bromphenyl)essigsure
2-(2-Bromophenyl)acetic acid · 2-BromophenyL · O-BROMOPHENYLACETIC ACID · TIMTEC-BB SBB006626 · RARECHEM AL BO 0109 · omophenylacetic acid · LABOTEST-BB LT00454446 · (2-Bromphenyl)essigsure
Identifikatoren & physikalische Daten
| CAS No. | 18698-97-0 |
|---|---|
| Summenformel | C8H7BrO2 |
| Durchschnittliche Molmasse | 215,04 g/mol |
| Monoisotopische Masse | 213,96294156 g/mol |
| SMILES | O=C(O)Cc1ccccc1Br |
| InChIKey | DWXSYDKEWORWBT-UHFFFAOYSA-N |
| PubChem CID | 87754 |
| ChEMBL | CHEMBL5400820 |
| EC No. | 242-509-2 |
| DTXSID | DTXSID1075149 |
| Lokaler Name | (2-Bromphenyl)essigsure |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 147 |
| Schmelzpunkt | 104-106 °C(lit.) |
| Siedepunkt | 252.95°C (rough estimate) |
| Dichte | 1.5313 (rough estimate) |
| Brechungsindex | 1.5500 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Very faint turbidity in methanol. |
| pKa (Säurekonstante) | pK1: 4.054 (25°C) |
| Aggregatzustand | Crystalline Powder, Crystals and/or Chunks |
| Farbe | White to light beige |
| BRN | 2250655 |
| InChI | InChI=1S/C8H7BrO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11) |
| InChIKey | DWXSYDKEWORWBT-UHFFFAOYSA-N |
| SMILES | C1(CC(O)=O)=CC=CC=C1Br |
| CAS Datenbank | 18698-97-0(CAS DataBase Reference) |
| EPA chemische Informationen | 2-Bromophenylacetic acid (18698-97-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (10%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Benzeneacetic acid, 2-bromo-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Corr. 1B (10%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29163990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 22-24/25 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-Bromophenylacetic acid has been used:as starting reagent in the synthesis of 8-methoxy-2-tetralonein the preparation of di-and tri-substituted 2-oxopiperazines on solid support