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Brom(phenyl)essigsure
A-BROMOPHENYLACETIC ACID · (S)-2-Bromo-2-Phenylacetic Acid · DL- NSC 59241 · α-BromophenyL · TIMTEC-BB SBB007654 · S-2--Bromo -2-phenyl · LABOTEST-BB LT00455397 · Phenylbromoacetic acid
Identifikatoren & physikalische Daten
| CAS No. | 4870-65-9 |
|---|---|
| Summenformel | C8H7BrO2 |
| Durchschnittliche Molmasse | 215,04 g/mol |
| Monoisotopische Masse | 213,96294156 g/mol |
| SMILES | O=C(O)C(Br)c1ccccc1 |
| InChIKey | WAKFRZBXTKUFIW-UHFFFAOYSA-N |
| PubChem CID | 97919 |
| EC No. | 225-477-4 |
| DTXSID | DTXSID401314228 |
| Lokaler Name | Brom(phenyl)essigsure |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 141 |
| Schmelzpunkt | 82-83 °C(lit.) |
| Siedepunkt | 120-121 °C(Press: 0.02 Torr) |
| Dichte | 1.643±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | soluble in Methanol |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | pK1: 2.21 (25°C) |
| Farbe | White to Almost white |
| InChI | 1S/C8H7BrO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11) |
| InChIKey | WAKFRZBXTKUFIW-UHFFFAOYSA-N |
| SMILES | OC(=O)C(Br)c1ccccc1 |
| CAS Datenbank | 4870-65-9(CAS DataBase Reference) |
| NIST chemische Informationen | «ALPHA»-bromophenylacetic acid(4870-65-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzeneacetic acid, .alpha.-bromo-Bromophenylacetic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3261 8/PG 2 |
| Zollcode | 29163900 |
| R-Sätze (R) | 34-36/37 |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 26-27-28-36/37/39-45 |
| Gefahrenklasse | 8Eye Dam. 1Skin Corr. 1BSTOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
α-Bromophenylacetic acid can be used as a reactant to prepare: Polymandelide by reacting with triethylamine. α-Mercaptophenylacetic acid by treating with sodium hydrosulfide (NaSH·H2O). β-Lactams by reacting with imines in the presence of triphenylphosphine as a mediator.