HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 6442Erstellt: 26. Oktober 2026
2-Methyl-2-nitropropan-1-ol
1-Propanol, 2-methyl-2-nitro- · 2-Methyl-2-nitropropanol · 2-methyl-2-nitro-1-propano · 2-NITRO-2-METHYL-1-PROPANOL · 2-METHYL-2-NITRO-1-PROPANOL · 2-NITROISOBUTANOL · Methylnitropropanol · methyl-2nitro-2propanol
https://huagongshe.com/de/chemical/6442
Identifikatoren & physikalische Daten
| CAS No. | 76-39-1 |
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| Summenformel | C4H9NO3 |
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| Durchschnittliche Molmasse | 119,12 g/mol |
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| Monoisotopische Masse | 119,05824315 g/mol |
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| SMILES | CC(C)(CO)[N+](=O)[O-] |
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| InChIKey | MVGJRISPEUZYAQ-UHFFFAOYSA-N |
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| PubChem CID | 6442 |
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| ChEMBL | CHEMBL3187854 |
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| EC No. | 200-957-6 |
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| DTXSID | DTXSID8026436 |
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| Lokaler Name | 2-Methyl-2-nitropropan-1-ol |
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Chemische & physikalische Eigenschaften
| XLogP | -0,1 |
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| Polarare Oberfläche (TPSA) | 66,1 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 1 |
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| Schwere Atome | 8 |
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| Formalladung | 0 |
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| Komplexität | 93,9 |
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| Stoffklassen | Nitrogen Compounds -> Nitros, Aliphatic |
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| SpringerMaterials Properties | Fusion temperature |
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| Dampfdruck | 0.09 [mmHg] |
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| Physical Description | LiquidColorless solid[CHEMINFO] |
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| Schmelzpunkt | 86-89 °C(lit.) |
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| Siedepunkt | 94-95 °C10 mm Hg(lit.) |
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| Dichte | 1.0765 (estimate) |
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| Brechungsindex | 1.4413 (estimate) |
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| pKa (Säurekonstante) | 13.79±0.10(Predicted) |
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| InChI | InChI=1S/C4H9NO3/c1-4(2,3-6)5(7)8/h6H,3H2,1-2H3 |
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| InChIKey | MVGJRISPEUZYAQ-UHFFFAOYSA-N |
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| SMILES | C(O)C(C)([N+]([O-])=O)C |
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| NIST chemische Informationen | 1-Propanol, 2-methyl-2-nitro-(76-39-1) |
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| EPA chemische Informationen | 1-Propanol, 2-methyl-2-nitro- (76-39-1) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 57 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Regulatorische Informationen | Chemical: 1-Propanol, 2-methyl-2-nitro-1-Propanol, 2-methyl-2-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Propanol, 2-methyl-2-nitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 19-07-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20133 |
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| Gefahrenübersicht | A severe eye irritant (rabbits)Causes ataxia, respiratory depression, and hematuria after oral lethal doses in rats[RTECS] A strong eye irritant, based on animal studies[eChemPortal: HPVIS] May cause irritation[MSDSonline] |
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| Hazard Classes and Categories | Acute Tox. 4 (100%) |
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| Unerwünschte Wirkungen | Neurotoxin - Other CNS neurotoxin |
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| Wassergefährdungsklasse (WGK) | 3 |
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| TSCA-Inventar-Status | TSCA listed |
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| RTECS-Nr. | UB8575000 |
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| Gefahrstoffdaten | 76-39-1(Hazardous Substances Data) |
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