HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Bromphenylessigsure
2-(3-bromophenyl)acetic acid · RARECHEM AL BO 0120 · Between broMine acid · 3-BROMOPHENYLACETIC ACID · M-BROMOPHENYLACETIC ACID · 3-Bromobenzeneacetic acid · (3-bromophenyl)acric acid · Benzeneacetic acid, 3-bromo-
Identifikatoren & physikalische Daten
| CAS No. | 1878-67-7 |
|---|---|
| Summenformel | C8H7BrO2 |
| Durchschnittliche Molmasse | 215,04 g/mol |
| Monoisotopische Masse | 213,96294156 g/mol |
| SMILES | O=C(O)Cc1cccc(Br)c1 |
| InChIKey | KYNNBXCGXUOREX-UHFFFAOYSA-N |
| PubChem CID | 74653 |
| ChEMBL | CHEMBL139276 |
| EC No. | 217-522-1 |
| DTXSID | DTXSID0075152 |
| Lokaler Name | 3-Bromphenylessigsure |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 147 |
| LogP (Verteilungskoeffizient) | 2.37 |
| Schmelzpunkt | 98-102 °C (lit.) |
| Siedepunkt | 252.95°C (rough estimate) |
| Dichte | 1.5313 (rough estimate) |
| Brechungsindex | 1.5500 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO, Methanol |
| Aggregatzustand | Crystalline Powder or Needles |
| pKa (Säurekonstante) | 4.12±0.10(Predicted) |
| Farbe | White |
| BRN | 2045104 |
| InChI | InChI=1S/C8H7BrO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11) |
| InChIKey | KYNNBXCGXUOREX-UHFFFAOYSA-N |
| SMILES | C1(CC(O)=O)=CC=CC(Br)=C1 |
| CAS Datenbank | 1878-67-7(CAS DataBase Reference) |
| NIST chemische Informationen | 3-Bromophenylacetic acid(1878-67-7) |
| EPA chemische Informationen | 3-Bromophenylacetic acid (1878-67-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 16.7% (1 of 6) of reports.DangerH314 (16.7%): 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 6 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Corr. 1B (16.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29163900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 22-24/25 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Bromophenylacetic Acid is a halo substituted phenylacetic acid with anti oxidative properties. 3-Bromophenylacetic Acid has been shown to inhibit penicillin biosynthetic enzymes.