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3-Hydroxy-4-nitrobenzoesure
4-NITRO-3-HYDROXYBENZOIC ACID · 3H 4N BA · C7H5NO5 · RARECHEM AL BE 0673 · Tafamidis Impurity 1 · 4-nitro-3-oxidobenzoate · 3-Carboxy-6-nitrophenol · 3-Hydroxy-4-nitrobenzoic
Identifikatoren & physikalische Daten
| CAS No. | 619-14-7 |
|---|---|
| Summenformel | C7H5NO5 |
| Durchschnittliche Molmasse | 183,12 g/mol |
| Monoisotopische Masse | 183,01677226 g/mol |
| SMILES | O=C(O)c1ccc([N+](=O)[O-])c(O)c1 |
| InChIKey | XLDLRRGZWIEEHT-UHFFFAOYSA-N |
| PubChem CID | 69265 |
| EC No. | 210-580-9 |
| DTXSID | DTXSID20210922 |
| Lokaler Name | 3-Hydroxy-4-nitrobenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 103 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 223 |
| LogP (Verteilungskoeffizient) | 1.98 |
| Schmelzpunkt | 229-231 °C (lit.) |
| Siedepunkt | 316.77°C (rough estimate) |
| Dichte | 1.6074 (rough estimate) |
| Brechungsindex | 1.6280 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | 1.08g/l (calculated)insoluble |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 3.30±0.10(Predicted) |
| Farbe | Yellow to brown |
| BRN | 2107564 |
| InChI | InChI=1S/C7H5NO5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H,(H,10,11) |
| InChIKey | XLDLRRGZWIEEHT-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C([N+]([O-])=O)C(O)=C1 |
| CAS Datenbank | 619-14-7(CAS DataBase Reference) |
| NIST chemische Informationen | 3-Hydroxy-4-nitrobenzoic acid(619-14-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (15.9%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 63 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 3-hydroxy-4-nitro-Status: Active Update: 27-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26644 |
| Hazard Classes and Categories | Acute Tox. 4 (15.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29182990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2 |
Anwendungen & Verwendung
Verwenden
3-Hydroxy-4-nitrobenzoic acid is a compound that is capable of inhibiting chloroplast development in linseed and oat seedlings. 3-Hydroxy-4-nitrobenzoic acid also exhibits inhibitory effects on Ras proteins, making them potentially useful compounds in treating cancer.