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3,5-Dinitrobenzoylchlorid
DNBC · 3,5-dinitrobenzoyl · NSC 2697 · Dinitrobenzoyl chlorid · 5-Dinitrobenzoyl chloride · 3,5-dinitrobenoyl chloride · 3,5-dinitro-benzoylchlorid · 3,5-Dinitrobenzoicchloride
Identifikatoren & physikalische Daten
| CAS No. | 99-33-2 |
|---|---|
| Summenformel | C7H3ClN2O5 |
| Durchschnittliche Molmasse | 230,56 g/mol |
| Monoisotopische Masse | 229,97304888 g/mol |
| SMILES | O=C(Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 |
| InChIKey | NNOHXABAQAGKRZ-UHFFFAOYSA-N |
| PubChem CID | 7432 |
| ChEMBL | CHEMBL2005426 |
| EC No. | 202-750-6 |
| DTXSID | DTXSID2059194 |
| Lokaler Name | 3,5-Dinitrobenzoylchlorid |
Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 109 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 275 |
| Stoffklassen | Nitrogen Compounds -> Other Aromatics (Nitrogen) |
| SpringerMaterials Properties | Density |
| Physical Description | Solid[Merck Index] Light yellow crystals[Sigma-Aldrich MSDS] |
| Schmelzpunkt | 68-69 °C(lit.) |
| Siedepunkt | 196 °C11 mm Hg(lit.) |
| Dichte | 1.8836 (rough estimate) |
| Dampfdichte | 7.6 (vs air) |
| Brechungsindex | 1.6290 (estimate) |
| Flammpunkt | 196°C/12mm |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Chloroform (Slightly), Ethyl Acetate (Slightly)Slightly soluble in water. |
| Aggregatzustand | Crystals or Crystalline Needles |
| Farbe | Yellow to beige |
| Merck | 14,3277 |
| BRN | 990249 |
| Stabilität | Stable. Incompatible with strong oxidizing agents, water, moisture, nitrates, combustible material. Refrigerate. |
| InChI | 1S/C7H3ClN2O5/c8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h1-3H |
| InChIKey | NNOHXABAQAGKRZ-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)C(Cl)=O |
| CAS Datenbank | 99-33-2(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoyl chloride, 3,5-dinitro-(99-33-2) |
| EPA chemische Informationen | Benzoyl chloride, 3,5-dinitro- (99-33-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 51 reports by companies from 7 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoyl chloride, 3,5-dinitro-Status: Active Update: 04-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/206843,5-Dinitrobenzoyl chloride: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Highly irritating[Merck Index] Causes burns and lachrymationInhalation may cause corrosive injuries to upper respiratory tract and lungsTargets the liver and kidney[Sigma-Aldrich MSDS] Reacts violently with waterMay explode on heating[Alfa Aesar MSDS] See Benzoyl chloride and m-Dinitrobenzene. |
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| Unerwünschte Wirkungen | Dermatotoxin - Skin burns. |
| F | 21 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3261 8/PG 2 |
| Zollcode | 29400090 |
| RTECS-Nr. | DM6637000 |
| R-Sätze (R) | 34 |
| Gefahrensymbole | C |
| hazard_note | Corrosive |
| Sicherheitshinweise (S) | 26-36/37/39-45-25 |
| Gefahrenklasse | 8Skin Corr. 1B |
| Verpackungsgruppe | II |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
3,5-dinitrobenzoyl chloride is an important intermediate for organic synthesis.