HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Brom-4-fluorbenzoesure
BUTTPARK 20\01-58 · RARECHEM AL BO 0604 · 3-bromo-4-fluorobenzoate · Enzalutamide Impurity 36 · Bromo-4-fluoro-benzoic acid · 3-BROMO-4-FLUOROBENZOIC ACID · 3-BROMO-4-FIUOROBENZOIC ACID · 3-Bromo-4-fluorobenzoicacid98%
Identifikatoren & physikalische Daten
| CAS No. | 1007-16-5 |
|---|---|
| Summenformel | C7H4BrFO2 |
| Durchschnittliche Molmasse | 219,01 g/mol |
| Monoisotopische Masse | 217,93786969 g/mol |
| SMILES | O=C(O)c1ccc(F)c(Br)c1 |
| InChIKey | ONELILMJNOWXSA-UHFFFAOYSA-N |
| PubChem CID | 70509 |
| EC No. | 213-751-6 |
| DTXSID | DTXSID10143457 |
| Lokaler Name | 3-Brom-4-fluorbenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 163 |
| Schmelzpunkt | 138-140 °C (lit.) |
| Siedepunkt | 306.6±27.0 °C(Predicted) |
| Dichte | 1.789±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 3.75±0.10(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | White to slightly beige |
| InChI | InChI=1S/C7H4BrFO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H,10,11) |
| InChIKey | ONELILMJNOWXSA-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(F)C(Br)=C1 |
| CAS Datenbank | 1007-16-5(CAS DataBase Reference) |
| EPA chemische Informationen | Benzoic acid, 3-bromo-4-fluoro- (1007-16-5) |
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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39-36 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Bromo-4-fluorobenzoic acid may be used in chemical synthesis.