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4-Hydroxy-3-nitrobenzonitril
2-NITRO-4-CYANOPHENOL · 4-CYANO-2-NITROPHENOL · 4-cyano-2-nitrophenolate · 4-HYDROXY-3-NITROBENZONITRILE · 3-Nitro-4-hydroxybenzonitrile · Benzonitrile, 4-hydroxy-3-nitro- · 4-HYDROXY-3-NITROBENZONITRILE 97% · 4-Hydroxy-3-nitrobenzonitrile,97%
Identifikatoren & physikalische Daten
| CAS No. | 3272-08-0 |
|---|---|
| Summenformel | C7H4N2O3 |
| Durchschnittliche Molmasse | 164,12 g/mol |
| Monoisotopische Masse | 164,02219199 g/mol |
| SMILES | N#Cc1ccc(O)c([N+](=O)[O-])c1 |
| InChIKey | INBLGVOPOSGVTA-UHFFFAOYSA-N |
| PubChem CID | 76758 |
| EC No. | 221-899-8 |
| DTXSID | DTXSID60186394 |
| Lokaler Name | 4-Hydroxy-3-nitrobenzonitril |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 89,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 227 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Schmelzpunkt | 146-148 °C (lit.) |
| Siedepunkt | 291.56°C (rough estimate) |
| Dichte | 1.5018 (rough estimate) |
| Brechungsindex | 1.5300 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 4.66±0.14(Predicted) |
| InChI | InChI=1S/C7H4N2O3/c8-4-5-1-2-7(10)6(3-5)9(11)12/h1-3,10H |
| InChIKey | INBLGVOPOSGVTA-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC=C(O)C([N+]([O-])=O)=C1 |
| CAS Datenbank | 3272-08-0(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzonitrile, 4-hydroxy-3-nitro- |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29269090 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-37/39-36/37/39-24/25 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
4-Hydroxy-3-nitrobenzonitrile may be used in the synthesis of:3-azido-4-methoxybenzonitrile4-methoxy-3-nitrobenzonitrileethyl [2,2-dimethyl-6-(Δ2-thiazolin-2-yl)-4H-l,4-benzoxazin-3-one-4-yl]butyrate