HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Brombenzonitril
M-BROMOBENZONITRILE · MBBN · AKOS B004047 · Room bromoxynil · 3-Brombenzonitril · 3-BROMO-6-PICOLINE · BroMoxynil between · 3-Cyanobromobenzene
Identifikatoren & physikalische Daten
| CAS No. | 6952-59-6 |
|---|---|
| Summenformel | C7H4BrN |
| Durchschnittliche Molmasse | 182,02 g/mol |
| Monoisotopische Masse | 180,95271 g/mol |
| SMILES | N#Cc1cccc(Br)c1 |
| InChIKey | STXAVEHFKAXGOX-UHFFFAOYSA-N |
| PubChem CID | 23381 |
| ChEMBL | CHEMBL5268822 |
| EC No. | 230-127-9 |
| DTXSID | DTXSID00219771 |
| Lokaler Name | 3-Brombenzonitril |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 23,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 135 |
| Dampfdruck | 0.02 [mmHg] |
| Physical Description | Off-white crystalline solid[Alfa Aesar MSDS] |
| Schmelzpunkt | 38-40 °C(lit.) |
| Siedepunkt | 225 °C(lit.) |
| Dichte | 1.562 |
| Brechungsindex | 1.5999 (estimate) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | 0.2g/lSoluble in water (0.2 g/L) |
| Aggregatzustand | Crystalline Mass, Crystals or Crystalline Powder |
| Farbe | White to light yellow or beige |
| BRN | 1858942 |
| InChI | InChI=1S/C7H4BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H |
| InChIKey | STXAVEHFKAXGOX-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC=CC(Br)=C1 |
| CAS Datenbank | 6952-59-6(CAS DataBase Reference) |
| NIST chemische Informationen | 3-Bromobenzoic acid nitrile(6952-59-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (93.9%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (93.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (93.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H412 (10.2%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P261, P264, P264+P265, P270, P271, P273, 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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | 3-Bromobenzonitrile: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Intraperitoneal LD50 (mouse) = 400 mg/kg[RTECS] A skin and strong eye irritantHarmful by ingestion and skin absorptionToxic by inhalation[Alfa Aesar MSDS] See NITRILES. |
| Hazard Classes and Categories | Acute Tox. 4 (93.9%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (98%)Aquatic Chronic 3 (10.2%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer |
Anwendungen & Verwendung
Verwenden
3-Bromobenzonitrile is involved in the Suzuki reaction under solvent-free conditions.