HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Brom-4-fluorbenzonitril
Bromo-4-fluorobenzonitrile · 2-BROMO-4-FLUOROBENZONITRILE · Benzonitrile, 2-broMo-4-fluoro- · 2-Bromo-4-fluorobenzonitrile98% · 2-Bromo-4-fluorobenzonitrile >2-Bromo-4-fluorobenzonitrile 98%
Identifikatoren & physikalische Daten
| CAS No. | 36282-26-5 |
|---|---|
| Summenformel | C7H3BrFN |
| Durchschnittliche Molmasse | 200,01 g/mol |
| Monoisotopische Masse | 198,94328942 g/mol |
| SMILES | N#Cc1ccc(F)cc1Br |
| InChIKey | MNNDREXLRLDWEY-UHFFFAOYSA-N |
| PubChem CID | 118939 |
| EC No. | 252-949-7 |
| DTXSID | DTXSID40189823 |
| Lokaler Name | 2-Brom-4-fluorbenzonitril |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 23,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 162 |
| Schmelzpunkt | 77-78°C |
| Siedepunkt | 262.4±25.0 °C(Predicted) |
| Dichte | 1.69±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Methanol |
| Aggregatzustand | powder to crystal |
| Farbe | White to Gray to Brown |
| BRN | 1940597 |
| InChI | InChI=1S/C7H3BrFN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H |
| InChIKey | MNNDREXLRLDWEY-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC=C(F)C=C1Br |
| CAS Datenbank | 36282-26-5(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (95.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3439 |
| Zollcode | 29269090 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | T,Xi,Xn |
| hazard_note | Toxic |
| Sicherheitshinweise (S) | 22-36/37/39-36/37-26-9 |
| Gefahrenklasse | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 13 - Non Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-Bromo-4-fluorobenzonitrile is used as a starting material to prepare 3-benzoyl-4-bromo-2-fluorobenzonitrile via metalation with tmpZnCl·LiCl and subsequent benzoylation[3]. 2-Bromo-4-fluorobenzonitrile serves as a model substrate for photodriven dehalogenation and undergoes light-activated reductive dehalogenation with anion radical materials such as DPBT−• and reduced MOF structures[4].