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α,4-Dibromtoluol
1-Bromo-4-(bromomethyl)benzene · P-BROMOBENZYL BROMIDE · Para Bromo Benzyl Bromid · 4BBB · PBBB · NSC 113584 · α,4-Dibromtoluol · AKOS BBS-00004014
Identifikatoren & physikalische Daten
| CAS No. | 589-15-1 |
|---|---|
| Summenformel | C7H6Br2 |
| Durchschnittliche Molmasse | 249,93 g/mol |
| Monoisotopische Masse | 247,88362439 g/mol |
| SMILES | BrCc1ccc(Br)cc1 |
| InChIKey | YLRBJYMANQKEAW-UHFFFAOYSA-N |
| PubChem CID | 68527 |
| ChEMBL | CHEMBL3185105 |
| EC No. | 209-636-5 |
| DTXSID | DTXSID5044445 |
| Lokaler Name | α,4-Dibromtoluol |
Chemische & physikalische Eigenschaften
| XLogP | 3,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 0 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 0 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 75 |
| Stoffklassen | Other Classes -> Halogenated Monoaromatics |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| Physical Description | Solid with an agreeable aromatic odor[Merck Index] White crystalline powder[Alfa Aesar MSDS] |
| Schmelzpunkt | 62-64 °C(lit.) |
| Siedepunkt | 115-124 °C (12 mmHg) |
| Dichte | 1.8246 (rough estimate) |
| Brechungsindex | 1.6066 (estimate) |
| Flammpunkt | 115-124°C/12mm |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,2-8°C |
| Aggregatzustand | Coarse Crystalline Solid or Solid Melt |
| Farbe | White to tan |
| Löslichkeit | MAY DECOMPOSE |
| Merck | 14,1409 |
| BRN | 606498 |
| Henry-Konstante | 3.6×10-2 mol/(m3Pa) at 25℃, Zhang et al. (2010) |
| InChI | InChI=1S/C7H6Br2/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2 |
| InChIKey | YLRBJYMANQKEAW-UHFFFAOYSA-N |
| SMILES | C1(Br)=CC=C(CBr)C=C1 |
| CAS Datenbank | 589-15-1(CAS DataBase Reference) |
| EPA chemische Informationen | Benzene, 1-bromo-4-(bromomethyl)- (589-15-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (96.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P233, P260, P261, P264, P271, P272, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P342+P316, P362+P364, P363, P403, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 65 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 28-08-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/204274-Bromobenzyl bromide: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | An eye, mucous membrane, nose, and throat irritant[Merck Index] Causes burns and lachrymationInhalation may cause corrosive injuries to upper respiratory tract and lungs[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Skin Corr. 1 (96.9%) |
| Unerwünschte Wirkungen | Dermatotoxin - Skin burns. |
| F | 19 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3261 8/PG 2 |
| Zollcode | 29036990 |
| R-Sätze (R) | 34-42/43 |
| Gefahrensymbole | C |
| hazard_note | Corrosive/Lachrymatory |
| Sicherheitshinweise (S) | 22-26-36/37/39-45-25 |
| Gefahrenklasse | 8Resp. Sens. 1Skin Corr. 1B |
| Verpackungsgruppe |
Anwendungen & Verwendung
Verwenden
4-Bromobenzyl bromide is used to prepare a 20-member aminomethyl-substituted biaryl library via sequential N-alkylation of various amines.