HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
α-Brom-3-nitrotoluol
1-(Bromomethyl)-3-nitrobenzene · m-(Bromomethyl)nitrobenzene · NSC 66499 · 3-Nitrobromobenzyl · m-NitroBromobenzyl · 3-Nitrobenzyl bromid · M-NITROBENZYL BROMIDE · 3-NITROBENZYL BROMIDE
Identifikatoren & physikalische Daten
| CAS No. | 3958-57-4 |
|---|---|
| Summenformel | C7H6BrNO2 |
| Durchschnittliche Molmasse | 216,03 g/mol |
| Monoisotopische Masse | 214,95819053 g/mol |
| SMILES | O=[N+]([O-])c1cccc(CBr)c1 |
| InChIKey | LNWXALCHPJANMJ-UHFFFAOYSA-N |
| PubChem CID | 77568 |
| EC No. | 223-557-3 |
| DTXSID | DTXSID4063246 |
| Lokaler Name | α-Brom-3-nitrotoluol |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 45,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 146 |
| Stoffklassen | Nitrogen Compounds -> Nitros, Aromatic |
| Physical Description | Light yellow crystalline powder[Alfa Aesar MSDS] |
| Schmelzpunkt | 58-59 °C(lit.) |
| Siedepunkt | 153-154 °C (7 mmHg) |
| Dichte | 1.6841 (rough estimate) |
| Brechungsindex | 1.6120 (estimate) |
| Flammpunkt | 153-154°C/7mm |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| Löslichkeit | Dichloromethane, Hot Ethanolinsoluble |
| Aggregatzustand | Crystalline Powder or Crystals |
| Farbe | Yellow to light brown |
| BRN | 742795 |
| InChI | 1S/C7H6BrNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2 |
| InChIKey | LNWXALCHPJANMJ-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1cccc(CBr)c1 |
| CAS Datenbank | 3958-57-4(CAS DataBase Reference) |
| NIST chemische Informationen | Benzene, 1-(bromomethyl)-3-nitro-(3958-57-4) |
| EPA chemische Informationen | Benzene, 1-(bromomethyl)-3-nitro- (3958-57-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Gefahrenübersicht | Causes burns and lachrymationInhalation may cause corrosive injuries to upper respiratory tract and lungs[Alfa Aesar MSDS] See m-Nitrochlorobenzene and alpha-Chloro-m-nitrotoluene. |
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| Unerwünschte Wirkungen | Dermatotoxin - Skin burns. |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3261 8/PG 2 |
| Zollcode | 29049090 |
| R-Sätze (R) | 34-36/37 |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 26-27-28-36/37/39-45 |
| Gefahrenklasse | 8Eye Dam. 1Skin Corr. 1BSTOT SE 3 |
| Verpackungsgruppe | II |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
3-Nitrobenzyl bromide was used in the synthesis of 1,4-disubstituted imidazoles.