HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Brombenzaldehyd
Bromobenzaldehyde · 4-BBA · 4-Brombenzaldehyd · 4-bromo-benzaldehyd · P-BROMOBENZALDEHYDE · 4-BROMOBENZYLALDEHYDE · 4-Bromobenzaldehyde99% · BRBA1
Identifikatoren & physikalische Daten
| CAS No. | 1122-91-4 |
|---|---|
| Summenformel | C7H5BrO |
| Durchschnittliche Molmasse | 185,02 g/mol |
| Monoisotopische Masse | 183,95238 g/mol |
| SMILES | O=Cc1ccc(Br)cc1 |
| InChIKey | ZRYZBQLXDKPBDU-UHFFFAOYSA-N |
| PubChem CID | 70741 |
| ChEMBL | CHEMBL3753357 |
| EC No. | 214-365-0 |
| DTXSID | DTXSID5061534 |
| Lokaler Name | 4-Brombenzaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 95 |
| Physical Description | White crystalline powder[Alfa Aesar MSDS] |
| Kovats Retention Index | 1207.11216.51229 |
| Schmelzpunkt | 55-58 °C(lit.) |
| Siedepunkt | 66-68°C 2mm |
| Dichte | 1.85 g/cm3 |
| Brechungsindex | 1.5727 (estimate) |
| Flammpunkt | 228 °F |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | Chloroform, Ethyl AcetateINSOLUBLE |
| Aggregatzustand | Crystalline Solid |
| Farbe | White |
| BRN | 507100 |
| InChI | 1S/C7H5BrO/c8-7-3-1-6(5-9)2-4-7/h1-5H |
| InChIKey | ZRYZBQLXDKPBDU-UHFFFAOYSA-N |
| SMILES | [H]C(=O)c1ccc(Br)cc1 |
| LogP (Verteilungskoeffizient) | 2.75 at 25℃ |
| CAS Datenbank | 1122-91-4(CAS DataBase Reference) |
| NIST chemische Informationen | Benzaldehyde, 4-bromo-(1122-91-4) |
| EPA chemische Informationen | Benzaldehyde, 4-bromo- (1122-91-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 1.3% (1 of 78) of reports.DangerH302 (73.1%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (98.7%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (98.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H334 (48.7%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]H335 (94.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 78 reports by companies from 17 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 78 reports by companies.There are 16 notifications provided by 77 of 78 reports by companies with hazard statement code(s).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 | Chemical: Benzaldehyde, 4-bromo-Status: Active Update: 16-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/193724-Bromobenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A skin and strong eye irritantHarmful by ingestion[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (73.1%)Skin Irrit. 2 (98.7%)Eye Irrit. 2A (98.7%)Resp. Sens. 1 (48.7%)STOT SE 3 (94.9%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 2811 |
| Zollcode | 29130000 |
| RTECS-Nr. | CU4810000 |
| R-Sätze (R) | 22-36/37/38-43 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant/Harmful/Air Sensitive |
| Sicherheitshinweise (S) | 26-36/37-36/37/39-22 |
| Gefahrenklasse | 6.1(b)Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Bromobenzaldehyde is widely utilized as an intermediate for the preparation of agrochemicals, pharmaceuticals and other organic compounds. It is used as a precursor and reacts with sulfamethoxazole to prepare Schiffs base, 4-[(4-Bromo-benzylidene)-amino]-N-(5-methyl-isoxazol-3-yl)-benzene sulfonamide, which can be used for the photo stability of polyvinyl chloride (PVC). It plays an important role in palladium-catalyzed mono- and bis-arylation of 3,4-(ethylenedioxy)thiophenes. It is employed in a cross-coupling study with potassium vinyltrifluoroborate.
Herstellung & Synthese
synthetische
4-Bromobenzaldehyde is prepared by 2-Iodoxy-5-Methylbenzenesulfonic Acid-Catalyzed Selective Oxidation of 4-Bromobenzyl Alcohol.