HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Chlor-3-nitrobenzoesure
4-Chloro-3-nitrobenzoic · BENZOIC ACID, 4-CHLORO-3-NITRO- · RARECHEM AL BO 0284 · TIMTEC-BB SBB000404 · Intedanib Impurity 1 · LABOTEST-BB LT00013440 · Pramecaine impurity 10 · oro-3-nitrobenzoic acid
Identifikatoren & physikalische Daten
| CAS No. | 96-99-1 |
|---|---|
| Summenformel | C7H4ClNO4 |
| Durchschnittliche Molmasse | 201,56 g/mol |
| Monoisotopische Masse | 200,98288529 g/mol |
| SMILES | O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1 |
| InChIKey | DFXQXFGFOLXAPO-UHFFFAOYSA-N |
| PubChem CID | 7320 |
| ChEMBL | CHEMBL2260699 |
| EC No. | 202-550-9 |
| DTXSID | DTXSID7059143 |
| Lokaler Name | 4-Chlor-3-nitrobenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| 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 | Crystal structure |
| Schmelzpunkt | 180-183 °C (lit.) |
| Siedepunkt | 371.6±27.0 °C(Predicted) |
| Dichte | 1.64 |
| Brechungsindex | 1.6280 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 3.35±0.10(Predicted) |
| Farbe | Light yellow to cream |
| Löslichkeit | 342.7mg/L(temperature not stated) |
| BRN | 783626 |
| Henry-Konstante | 3.6×103 mol/(m3Pa) at 25℃, Abraham and Jr. (2019) |
| InChI | InChI=1S/C7H4ClNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11) |
| InChIKey | DFXQXFGFOLXAPO-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(Cl)C([N+]([O-])=O)=C1 |
| CAS Datenbank | 96-99-1(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 4-chloro-3-nitro-(96-99-1) |
| EPA chemische Informationen | Benzoic acid, 4-chloro-3-nitro- (96-99-1) |
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 51 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 4-chloro-3-nitro-Status: Active Update: 20-04-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/58404-Chloro-3-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) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163900 |
| RTECS-Nr. | DG5425050 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-24/25-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
4-Chloro-3-nitrobenzoic acid is commonly used as a chemical intermediate in pharmaceutical, dye, and agricultural syntheses.