HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Bromo-4-methoxybenzonitrile
AKOS B004290 · BUTTPARK 87\07-61 · 2-Bromo-4-cyanoanisole · 3-Bromo-p-anisyl cyanide · Phloroglucinol Impurity 229 · 3-BROMO-4-METHOXYBENZONITRILE · 3-Bromo-4-methoxylbenzonitrile · 3-Bromo-4-methoxy-carbonitrile
Identifikatoren & physikalische Daten
| CAS No. | 117572-79-9 |
|---|---|
| Summenformel | C8H6BrNO |
| Durchschnittliche Molmasse | 212,04 g/mol |
| Monoisotopische Masse | 210,96327591 g/mol |
| SMILES | COc1ccc(C#N)cc1Br |
| InChIKey | QHWZMDRKTYTPEE-UHFFFAOYSA-N |
| PubChem CID | 736049 |
| EC No. | 601-486-2 |
| DTXSID | DTXSID20352917 |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 33 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 174 |
| LogP (Verteilungskoeffizient) | 2.35 |
| Schmelzpunkt | 122-124 °C (lit.) |
| Siedepunkt | 282.8±20.0 °C(Predicted) |
| Dichte | 1.56±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Soluble in methanol. |
| Aggregatzustand | powder to crystal |
| Farbe | White to Light yellow to Light orange |
| BRN | 3246576 |
| InChI | 1S/C8H6BrNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3 |
| InChIKey | QHWZMDRKTYTPEE-UHFFFAOYSA-N |
| SMILES | COc1ccc(cc1Br)C#N |
| CAS Datenbank | 117572-79-9(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (97.8%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (97.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3439 |
| Zollcode | 29269090 |
| R-Sätze (R) | 20/21/22-36/37/38-52 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Harmful/Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Bromo-4-methoxybenzonitrile is used to prepare 3-bromo-2-iodo-4-methoxy-benzonitrile. It is also used as pharmaceutical intermediates.