HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Brommandelsure
P-BROMOMANDELIC ACID · 4-BROMO-DL-MANDELIC ACID · SKL915 · 4-Brommandelsure · (R)-4-Bromomandelic · 4-BROMOMANDELIC ACID · LABOTEST-BB LT00452571 · Mandelic acid, p-bromo-
Identifikatoren & physikalische Daten
| CAS No. | 6940-50-7 |
|---|---|
| Summenformel | C8H7BrO3 |
| Durchschnittliche Molmasse | 231,04 g/mol |
| Monoisotopische Masse | 229,95785618 g/mol |
| SMILES | O=C(O)C(O)c1ccc(Br)cc1 |
| InChIKey | BHZBRPQOYFDTAB-UHFFFAOYSA-N |
| PubChem CID | 97930 |
| ChEMBL | CHEMBL3247386 |
| EC No. | 230-085-1 |
| DTXSID | DTXSID40871938 |
| Lokaler Name | 4-Brommandelsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 164 |
| Stoffklassen | Other Classes -> Organic Acids |
| Physical Description | Solid[Merck Index] White powder[Alfa Aesar MSDS] |
| Schmelzpunkt | 116-118 °C(lit.) |
| Siedepunkt | 397.5±27.0 °C(Predicted) |
| Dichte | 1.6494 (rough estimate) |
| Brechungsindex | 1.4730 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Crystalline Powder or Flakes |
| pKa (Säurekonstante) | 3.14±0.10(Predicted) |
| Farbe | White to beige |
| Löslichkeit | Slightly soluble in water. |
| Merck | 14,1424 |
| BRN | 1567909 |
| InChI | 1S/C8H7BrO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12) |
| InChIKey | BHZBRPQOYFDTAB-UHFFFAOYSA-N |
| SMILES | OC(C(O)=O)c1ccc(Br)cc1 |
| CAS Datenbank | 6940-50-7(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Bromomandelic acid(6940-50-7) |
| EPA chemische Informationen | Benzeneacetic acid, 4-bromo-.alpha.-hydroxy- (6940-50-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/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)Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzeneacetic acid, 4-bromo-.alpha.-hydroxy-Benzeneacetic acid, 4-bromo-.alpha.-hydroxy-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A skin and strong eye irritant[Alfa Aesar MSDS] See Mandelic acid. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29181980 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-24/25 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
Die (4-Bromphenyl)-hydroxyessigsäure bildet farblose, wasserunlösliche Kristalle. Die Verbindung wird in der analytischen Chemie zur quantitativen Bestimmung von Zirkonium verwendet. Das Reagens ist sehr spezifisch; so gelingt der Nachweis des Zirkoniums
Verwenden
4-Bromomandelic acid is used as a pharmaceutical intermediate. 4-bromomandelic acid is mainly used as an analytical reagent for zirconium.