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4-(Methylamino)-3-nitrobenzoic acid
3-BP · NSC 138300 · Dabigatran Etexilate Impurity 91 · 4-(Methylamino)-3-itrobenzoic acid · 4-(methylamine)-3-nitrobenzoic acid · Dabigatran Etexilate Intermediate 5 · 4-(Methylamino)-3-nitrobenzoic acid · 4-N-Methylamino-3-nitro benzoic acid
Identifikatoren & physikalische Daten
| CAS No. | 41263-74-5 |
|---|---|
| Summenformel | C8H8N2O4 |
| Durchschnittliche Molmasse | 196,16 g/mol |
| Monoisotopische Masse | 196,04840674 g/mol |
| SMILES | CNc1ccc(C(=O)O)cc1[N+](=O)[O-] |
| InChIKey | KSMLIIWEQBYUKA-UHFFFAOYSA-N |
| PubChem CID | 283475 |
| ChEMBL | CHEMBL237731 |
| EC No. | 609-904-5 |
| DTXSID | DTXSID20300675 |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 95,2 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 238 |
| Schmelzpunkt | >300°C |
| Siedepunkt | 393.7±37.0 °C(Predicted) |
| Dichte | 1.472±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | DMSO, Methanol |
| pKa (Säurekonstante) | 4.28±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Yellow |
| InChI | InChI=1S/C8H8N2O4/c1-9-6-3-2-5(8(11)12)4-7(6)10(13)14/h2-4,9H,1H3,(H,11,12) |
| InChIKey | KSMLIIWEQBYUKA-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(NC)C([N+]([O-])=O)=C1 |
| LogP (Verteilungskoeffizient) | 1.54 at 22℃ and pH6 |
| CAS Datenbank | 41263-74-5 |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 15.4% (2 of 13) of reports.WarningH319 (76.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 13 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 29-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/5669 |
| Hazard Classes and Categories | Eye Irrit. 2 (76.9%) |
| Zollcode | 2916399090 |
| Gefahrenklasse | IRRITANT |
Anwendungen & Verwendung
Verwenden
4-(Methylamino)-3-nitrobenzoic Acid (cas# 41263-74-5) is a compound useful in organic synthesis.