HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Chlor-4-nitrobenzoesure
2-chloro-4-nitro-benzoicaci · 4-NITRO-2-CHLOROBENZOIC ACID · NSC 150 · 2,4-CNBA · Clc6h3(no2)cooh · RARECHEM AL BO 0521 · TIMTEC-BB SBB000403 · 2-Chloro-4-nitrobenz
Identifikatoren & physikalische Daten
| CAS No. | 99-60-5 |
|---|---|
| Summenformel | C7H4ClNO4 |
| Durchschnittliche Molmasse | 201,56 g/mol |
| Monoisotopische Masse | 200,98288529 g/mol |
| SMILES | O=C(O)c1ccc([N+](=O)[O-])cc1Cl |
| InChIKey | QAYNSPOKTRVZRC-UHFFFAOYSA-N |
| PubChem CID | 7448 |
| ChEMBL | CHEMBL4160413 |
| EC No. | 202-771-0 |
| DTXSID | DTXSID2059198 |
| Lokaler Name | 2-Chlor-4-nitrobenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 83,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 227 |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| LogP (Verteilungskoeffizient) | 2.19 |
| Schmelzpunkt | 136-140 °C(lit.) |
| Siedepunkt | 160.5°C (rough estimate) |
| Dichte | 1.5719 (rough estimate) |
| Brechungsindex | 1.6000 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | pK1: 1.96 (25°C) |
| Farbe | Light yellow to light green |
| Löslichkeit | 1 g/L (20 ºC) |
| BRN | 1912836 |
| InChI | InChI=1S/C7H4ClNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11) |
| InChIKey | QAYNSPOKTRVZRC-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C([N+]([O-])=O)C=C1Cl |
| CAS Datenbank | 99-60-5(CAS DataBase Reference) |
| EPA chemische Informationen | Benzoic acid, 2-chloro-4-nitro- (99-60-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 54 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 2-Chloro-4-nitrobenzoic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163900 |
| RTECS-Nr. | DG5425000 |
| R-Sätze (R) | 36/37/38-41-37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
Anwendungen & Verwendung
Verwenden
The active pharmaceutical ingredient 2-chloro-4-nitrobenzoic acid (2c4n) is a potentially novel therapy for immunodeficiency diseases as an anti-viral and anti-cancer agent and is a dimorph in the solid state. 2c4n is a historically significant compound from a polymorphic point of view, as it was one of the samples used by Ebert and Gottlieb to show that polymorphs can be identified or differentiated through their IR spectra back in 1952[1].