HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Bromopyridine-2-carbonitrile
5-BROMOPICOLINONITRILE · 5-BROMO-2-CYANOPYRIDINE · 2-CYANO-5-BROMOPYRIDINE · 2-PYRIDI · Torezolid-12 · IFLAB-BB F1926-0030 · Tedizolid Impurity 40 · Tedizolid Impurity 65
Identifikatoren & physikalische Daten
| CAS No. | 97483-77-7 |
|---|---|
| Summenformel | C6H3BrN2 |
| Durchschnittliche Molmasse | 183,01 g/mol |
| Monoisotopische Masse | 181,9479602 g/mol |
| SMILES | N#Cc1ccc(Br)cn1 |
| InChIKey | DMSHUVBQFSNBBL-UHFFFAOYSA-N |
| PubChem CID | 817154 |
| EC No. | 628-634-9 |
| DTXSID | DTXSID50355754 |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 36,7 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 137 |
| Schmelzpunkt | 128-132 °C (lit.) |
| Siedepunkt | 100-110 °C/3 mmHg (lit.) |
| Dichte | 1.72±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Soluble in dichloromethane, ether, ethyl acetate and methanol |
| pKa (Säurekonstante) | -2.68±0.10(Predicted) |
| Aggregatzustand | powder to crystal |
| Farbe | White to Light yellow to Light orange |
| BRN | 5498624 |
| InChI | InChI=1S/C6H3BrN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H |
| InChIKey | DMSHUVBQFSNBBL-UHFFFAOYSA-N |
| SMILES | C1(C#N)=NC=C(Br)C=C1 |
| CAS Datenbank | 97483-77-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (89.8%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (89.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2811 6.1/PG 3 |
| Zollcode | 29339900 |
| R-Sätze (R) | 22-37/38-41-36/37/38-20/21/22-43 |
| Gefahrensymbole | Xn,T,Xi |
| hazard_note | Harmful |
| Sicherheitshinweise (S) | 26-36/37/39-36/37-9 |
| Gefahrenklasse | 6.1Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
5-Bromo-2-pyridinecarbonitrile can be used in the synthesis of aza-terphenyl diamidine analogs, which exhibits potent antiprotozoal activity. It can also be used in the synthesis of pyridine-diketopyrrolopyrrole(PyDPP), a building block for preparing low band-gap copolymers for use as electron donor in polymer solar cells.