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1,3-Dichlor-4-nitrobenzol
2,4-DICHLORO-1-NITROBENZENE · 2,4-DCNB · 2,4-Dichloroni · 4-Dichloronitrobenzene · Bifeprunox Impurity 64 · 2,4-DICHLORONITROBENZENE · Nitro-2,4-dichlorobenzene · 4-Nitro-m-dichlorobenzene
Identifikatoren & physikalische Daten
| CAS No. | 611-06-3 |
|---|---|
| Summenformel | C6H3Cl2NO2 |
| Durchschnittliche Molmasse | 192 g/mol |
| Monoisotopische Masse | 190,9540837 g/mol |
| SMILES | O=[N+]([O-])c1ccc(Cl)cc1Cl |
| InChIKey | QUIMTLZDMCNYGY-UHFFFAOYSA-N |
| PubChem CID | 11899 |
| ChEMBL | CHEMBL166050 |
| EC No. | 210-248-3 |
| DTXSID | DTXSID3024998 |
| Lokaler Name | 1,3-Dichlor-4-nitrobenzol |
Chemische & physikalische Eigenschaften
| XLogP | 3,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 45,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 159 |
| Stoffklassen | Nitrogen Compounds -> Nitros, Aromatic |
| SpringerMaterials Properties | Density |
| LogP (Verteilungskoeffizient) | log Kow = 3.073.1 |
| Dichte | 1.551 at 172 °F (NTP, 1992) - Denser than waterwill sink1.4790 at 80 °CRelative density (water = 1): 1.54 |
| Color/Form | Crystallizes as pale yellow needles from ethanol. |
| Löslichkeit | less than 0.1 mg/mL at 61 °F (NTP, 1992)Sol in ethanol and etherslightly soluble in chloroformSolubility in water, g/100ml at 20 °C: 1.88 (sparingly soluble)188g/l188 mg/L (20 ºC) |
| Flammpunkt | greater than 235 °F (NTP, 1992)112 °C>230 °F |
| Siedepunkt | 496 °F at 760 mmHg (NTP, 1992)258.5 °C258 °C(lit.) |
| Schmelzpunkt | 84 to 90 °F (NTP, 1992)34 °C30-33 °C29-32 °C(lit.) |
| Dampfdichte | Relative vapor density (air = 1): 6.6 |
| Dampfdruck | 0.01 [mmHg]Vapor pressure, Pa at 20 °C: 10.013 hPa (20 °C) |
| Brechungsindex | Index of refraction: 1.5512 at 70 °C/alpha1.5512 (estimate) |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Crystalline Low Melting Solid |
| Farbe | Yellow-brown |
| BRN | 1451655 |
| Henry-Konstante | 3.1×10-1 mol/(m3Pa) at 25℃, HSDB (2015) |
| Stabilität | Stable. Combustible. Incompatible with strong oxidizing agents, strong bases. |
| InChI | 1S/C6H3Cl2NO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H |
| InChIKey | QUIMTLZDMCNYGY-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1ccc(Cl)cc1Cl |
| CAS Datenbank | 611-06-3(CAS DataBase Reference) |
| NIST chemische Informationen | Benzene, 2,4-dichloro-1-nitro-(611-06-3) |
| EPA chemische Informationen | 2,4-Dichloronitrobenzene (611-06-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (28.1%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 57 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H350: May cause cancer [Danger Carcinogenicity] |
|---|---|
| Regulatorische Informationen | Chemical: Benzene, 2,4-dichloro-1-nitro-Hazard Traits - CarcinogenicityStatus: Active Update: 25-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19021,3-Dichloro-4-nitrobenzene: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Benzene, 2,4-dichloro-1-nitro- (2,4-dichloronitrobenzene) |
| DOT-Kennzeichnung | Poison |
| Brandgefahren | This chemical is combustible. (NTP, 1992)Combustible. Gives off irritating or toxic fumes (or gases) in a fire. |
| Gesundheitsgefahren | Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]: |
| Gefahrenübersicht | Emergency treatment: see Nitrobenzene. Mild irritant on rabbit skinNot a skin sensitizer[HSDB] No listed effects of short-term or long-term exposureInsufficient data are available on the effect of this substance on human health, therefore utmost care must be taken. [ICSC] An irritantMay cause skin sensitization[MSDSonline] See 3,4-Dichloronitrobenzene. |
| Reaktive Gruppe | Nitro, Nitroso, Nitrate, and Nitrite Compounds, Organic |
| UN-Einstufung | UN Hazard Class: 6.1 |
Anwendungen & Verwendung
Verwenden
2,4-Dichloro-1-nitrobenzene is used as a reagent in the synthesis of the hepatitis C virus polymerase inhibitor, Deleobuvir (BI 207127).