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4-tert-Butyl-N-sec-butyl-2,6-dinitroanilin
Butalin · Amex · a820 · A 820 · TAMEX · 72-A34 · Sector · 70-314B
Identifikatoren & physikalische Daten
| CAS No. | 33629-47-9 |
|---|---|
| Summenformel | C14H21N3O4 |
| Durchschnittliche Molmasse | 295,33 g/mol |
| Monoisotopische Masse | 295,15320615 g/mol |
| SMILES | CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-] |
| InChIKey | SPNQRCTZKIBOAX-UHFFFAOYSA-N |
| PubChem CID | 36565 |
| ChEMBL | CHEMBL1256669 |
| ChEBI | CHEBI:81847 |
| EC No. | 251-607-4 |
| DTXSID | DTXSID3032337 |
| Lokaler Name | 4-tert-Butyl-N-sec-butyl-2,6-dinitroanilin |
Chemische & physikalische Eigenschaften
| XLogP | 5,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 104 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 21 |
| Formalladung | 0 |
| Komplexität | 359 |
| SpringerMaterials Properties | Fusion temperature |
| Pestizide | Herbicides, Plant Growth RegulatorsActive substance -> EU Pesticides database: Not approvedPesticides -> Herbicides, NitroaromaticEnvironmental transformation -> Pesticides (parent, predecessor)Pesticide (Butralin) -> USDA PDB |
| LogP (Verteilungskoeffizient) | log Kow = 4.93 at 23 °C |
| Geruch | Slightly aromatic odor |
| Dichte | 1.06 at 25 °C1.1489 (rough estimate) |
| Color/Form | Yellow orange crystals |
| Löslichkeit | Solubility in ethanol 73, methanol 98 and hexane 300 g/L at 25-26 °C. Solubility in dichloroethane 146, benzene 270 and acetone 448 g/100 mL at 24 °C.In water, 1 mg/L at 25 °CChloroform (Slightly), DMSO (Slightly), Methanol (Slightly, Sonicated)308μg/L at 25℃ |
| Flammpunkt | 97 °F (36 °C) open cupopen cup: 97°F (36°C) |
| Siedepunkt | 134-146 °C at 0.5 mm Hgbp0.5 134-136° |
| Decomposition | Decomposes at 265 °C.When heated to decomposition it emits toxic vapors of /nitrogen oxides/. |
| Schmelzpunkt | 61 °C60-61° |
| Dampfdruck | 0.000013 [mmHg]1.3X10-5 mm Hg at 25 °C0.001Pa at 25℃ |
| Brechungsindex | 1.5700 (estimate) |
| Lagerbedingungen | 0-6°C |
| pKa (Säurekonstante) | -3.50±0.50(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Yellow to orange |
| Merck | 13,1531 |
| BRN | 2947948 |
| Henry-Konstante | 2.0×100 mol/(m3Pa) at 25℃, HSDB (2015) |
| InChI | 1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3 |
| InChIKey | SPNQRCTZKIBOAX-UHFFFAOYSA-N |
| SMILES | CCC(C)Nc1c(cc(cc1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O |
| LogP (Verteilungskoeffizient) | 4.93 at 23℃ |
| CAS Datenbank | 33629-47-9(CAS DataBase Reference) |
| EPA chemische Informationen | Butralin (33629-47-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (95.8%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P318, P330, P337+P317, P391, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 71 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Butralin is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)2008/819Status: Active Update: 31-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25720 |
| Weitere Sicherheitsinformationen | IMAP assessments - Benzenamine, 4-(1,1-dimethylethyl)-N-(1-methylpropyl)-2,6-dinitro-: Environment tier I assessment |
| Gefahrenübersicht | An irritantMay cause CNS depressionTargets the blood[MSDSonline] Workers should use chemical resistant gloves when mixing and loading[Reference #1] |
| Special Reports | USEPA/Office of Pesticide ProgramsReregistration Eligibility Decision Document - Butralin. EPA738-R-97-09 May 1998. The RED summarizes the risk assessment conclusions and outlines any risk reduction measures necessary for the pesticide to continue to be registered in the U.S.[Available from, as of September 27, 2005: http://www.epa.gov/pesticides/reregistration/status.htm] |
| FIFRA-Anforderungen | The Agency has completed its review ... and has determined that the data are sufficient to support reregistration of all products containing butralin for use on tobacco. The data ... were sufficient to allow the Agency to assess the registered uses of butralin and to determine that butralin can be used without resulting in unreasonable adverse effects to humans and the environment. The Agency therefore finds that all products containing butralin as the active ingredient for the use on tobacco are eligible for reregistration.As the federal pesticide law FIFRA directs, EPA is conducting a comprehensive review of older pesticides to consider their health and environmental effects and make decisions about their future use. Under this pesticide reregistration program, EPA examines health and safety data for pesticide active ingredients initially registered before November 1, 1984, and determines whether they are eligible for reregistration. In addition, all pesticides must meet the new safety standard of the Food Quality Protection Act of 1996. Pesticides for which EPA had not issued Registration Standards prior to the effective date of FIFRA '88 were divided into three lists based upon their potential for human exposure and other factors, with List B containing pesticides of greater concern and List D pesticides of less concern. Butralin is found on List B. Case No: 2075 |
Anwendungen & Verwendung
Verwenden
Herbicide.