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3-Chlor-2-nitrobenzoesaeure
3-chloro-2-nitrobenzoate · 2-NITRO-3-CHLOROBENZOICACID · 3-CHOLORO-2-NITROBNZOIC ACID · 3-chloro-2-nitrobenzoicacidt · 3-CHLORO-2-NITROBENZOIC ACID · Benzoic acid, 3-chloro-2-nitro- · 3-Chloro-2-nitrobenzoic Acid >3-CHLORO-2-NITROBENZOIC ACID 99% · 3-Chloro-2-nitrobenzoic acid,98%
Identifikatoren & physikalische Daten
| CAS No. | 4771-47-5 |
|---|---|
| Summenformel | C7H4ClNO4 |
| Durchschnittliche Molmasse | 201,56 g/mol |
| Monoisotopische Masse | 200,98288529 g/mol |
| SMILES | O=C(O)c1cccc(Cl)c1[N+](=O)[O-] |
| InChIKey | VCHSXYHBMFKRBK-UHFFFAOYSA-N |
| PubChem CID | 20902 |
| EC No. | 225-313-1 |
| DTXSID | DTXSID70197259 |
| Lokaler Name | 3-Chlor-2-nitrobenzoesaeure |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 83,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 227 |
| Schmelzpunkt | 237-239 °C (lit.) |
| Siedepunkt | 365.6±27.0 °C(Predicted) |
| Dichte | 1.5660 |
| Brechungsindex | 1.6000 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly)0.47g/L(25 ºC) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 1.82±0.10(Predicted) |
| Farbe | White to Off-White |
| BRN | 2109828 |
| InChI | InChI=1S/C7H4ClNO4/c8-5-3-1-2-4(7(10)11)6(5)9(12)13/h1-3H,(H,10,11) |
| InChIKey | VCHSXYHBMFKRBK-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=CC(Cl)=C1[N+]([O-])=O |
| CAS Datenbank | 4771-47-5(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29163990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39-24/25-36 |
| Gefahrenklasse | IRRITANT-HARMFULEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Chloro-2-nitrobenzoic acid has been used in the preparation of:2-amino-3-chlorobenzonitrile3-chloro-2-nitrobenzaldehyde