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α-Chlor-3,5-dinitrotoluol
1-(Chloromethyl)-3,5-dinitrobenzene · Ccris 3134 · Einecs 277-841-7 · 3,5-DINITROBENZYL CHLORIDE · α-chloro-3,5-dinitrotoluene · ALPHA-CHLORO-3,5-DINITROTOLUENE · Toluene, alpha-chloro-3,5-dinitro- · 1-(chloromethyl)-3,5-dinitro-benzen
Identifikatoren & physikalische Daten
| CAS No. | 74367-78-5 |
|---|---|
| Summenformel | C7H5ClN2O4 |
| Durchschnittliche Molmasse | 216,58 g/mol |
| Monoisotopische Masse | 215,99378432 g/mol |
| SMILES | O=[N+]([O-])c1cc(CCl)cc([N+](=O)[O-])c1 |
| InChIKey | SMJODKZAFKWUJG-UHFFFAOYSA-N |
| PubChem CID | 94673 |
| EC No. | 277-841-7 |
| DTXSID | DTXSID8072790 |
| Lokaler Name | α-Chlor-3,5-dinitrotoluol |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 91,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 215 |
| Schmelzpunkt | 79-82 °C (lit.) |
| Siedepunkt | 373.4±27.0 °C(Predicted) |
| Dichte | 1.538±0.06 g/cm3(Predicted) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| Aggregatzustand | solid |
| BRN | 2506587 |
| InChI | 1S/C7H5ClN2O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H,4H2 |
| InChIKey | SMJODKZAFKWUJG-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1cc(CCl)cc(c1)[N+]([O-])=O |
| CAS Datenbank | 74367-78-5 |
| EPA chemische Informationen | Benzene, 1-(chloromethyl)-3,5-dinitro- (74367-78-5) |
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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance. |
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| F | 10-19-21 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3261 8/PG 2 |
| Zollcode | 29049090 |
| RTECS-Nr. | CZ0770000 |
| R-Sätze (R) | 34-36/37 |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 26-36/37/39-45 |
| Gefahrenklasse | 8Eye Dam. 1Skin Corr. 1BSTOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
3,5-Dinitrobenzyl chloride was used in the synthesis of double-spanned double cavity calix[4]arenes and 3,5-dinitrobenzylamines. It also was used in fluorescence flow immunoassay for determination of 4-nitrophenol.