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Methyl-4-hydroxy-3-nitrobenzoat
METHYL 4-HYDROXY-3-NITROBENZOATE · AURORA 6897 · RARECHEM AL BF 0172 · TIMTEC-BB SBB000362 · Methyl 3-nitro-4-hydro · Methyl3-Nitro-4-HydroBenzoate · Methyl 4-Hydro-3-Nitrobenzoate · 3-nitro-4-hydroxymethylbenzoate
Identifikatoren & physikalische Daten
| CAS No. | 99-42-3 |
|---|---|
| Summenformel | C8H7NO5 |
| Durchschnittliche Molmasse | 197,14 g/mol |
| Monoisotopische Masse | 197,03242232 g/mol |
| SMILES | COC(=O)c1ccc(O)c([N+](=O)[O-])c1 |
| InChIKey | GNCWCTBHZCBXGL-UHFFFAOYSA-N |
| PubChem CID | 66835 |
| EC No. | 202-755-3 |
| DTXSID | DTXSID7059197 |
| Lokaler Name | Methyl-4-hydroxy-3-nitrobenzoat |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 92,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 236 |
| Schmelzpunkt | 74-76°C |
| Siedepunkt | 346.25°C (rough estimate) |
| Dichte | 1.2569 (rough estimate) |
| Brechungsindex | 1.4476 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 5.38±0.14(Predicted) |
| Aggregatzustand | solid |
| Farbe | Yellow |
| BRN | 2115197 |
| CAS Datenbank | 99-42-3(CAS DataBase Reference) |
| NIST chemische Informationen | Methyl-4-hydroxy-3-nitrobenzoate(99-42-3) |
| EPA chemische Informationen | Benzoic acid, 4-hydroxy-3-nitro-, methyl ester (99-42-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (85.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (85.7%) |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2918300090 |
| RTECS-Nr. | DH2528400 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 26-36/37/39 |
Anwendungen & Verwendung
Verwenden
4-alkoxy-3-nitrobenzoic acids were obtained by the alkylation of methyl 4-hydroxy-3-nitrobenzoate with corresponding n-alkylbromides in 3-pentanone.