HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 17287Erstellt: 27. Oktober 2026
2-Chlor-5-nitrobenzoesure
LABOTEST-BB LT00847209 · 6-Chloro-3-nitrobenzoic acid · 2,5-CNBA · RARECHEM AL BO 0234 · Mesalazine IMpurity-M · MesalaMine IMpurity M · Mesalamine Impurity 3 · Chloro-5-nitrobenzoicA
https://huagongshe.com/de/chemical/17287
Identifikatoren & physikalische Daten
| CAS No. | 2516-96-3 |
|---|
| Summenformel | C7H4ClNO4 |
|---|
| Durchschnittliche Molmasse | 201,56 g/mol |
|---|
| Monoisotopische Masse | 200,98288529 g/mol |
|---|
| SMILES | O=C(O)c1cc([N+](=O)[O-])ccc1Cl |
|---|
| InChIKey | QUEKGYQTRJVEQC-UHFFFAOYSA-N |
|---|
| PubChem CID | 17287 |
|---|
| ChEMBL | CHEMBL2179897 |
|---|
| EC No. | 219-739-7 |
|---|
| DTXSID | DTXSID9062485 |
|---|
| Lokaler Name | 2-Chlor-5-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 |
|---|
| Stoffklassen | Nitrogen Compounds -> Nitrobenzoic Acids |
|---|
| SpringerMaterials Properties | Crystal structure |
|---|
| Dampfdruck | 0.0000189 [mmHg] |
|---|
| Physical Description | Pale yellow odorless powder[Alfa Aesar MSDS] |
|---|
| Schmelzpunkt | 165-168 °C (lit.) |
|---|
| Siedepunkt | 356.5±27.0 °C(Predicted) |
|---|
| Dichte | 1.6 |
|---|
| Brechungsindex | 1.6000 (estimate) |
|---|
| Flammpunkt | >100°C |
|---|
| Lagerbedingungen | Sealed in dry,Room Temperature |
|---|
| Löslichkeit | 3.6g/l |
|---|
| Aggregatzustand | Crystalline Powder |
|---|
| pKa (Säurekonstante) | pK1: 2.17 (25°C) |
|---|
| Farbe | Light yellow to beige-brown |
|---|
| BRN | 1877474 |
|---|
| Henry-Konstante | 6.5×103 mol/(m3Pa) at 25℃, Abraham and Jr. (2019) |
|---|
| InChI | 1S/C7H4ClNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11) |
|---|
| InChIKey | QUEKGYQTRJVEQC-UHFFFAOYSA-N |
|---|
| SMILES | OC(=O)c1cc(ccc1Cl)[N+]([O-])=O |
|---|
| CAS Datenbank | 2516-96-3(CAS DataBase Reference) |
|---|
| NIST chemische Informationen | 2-Chloro-5-nitrobenzoic acid(2516-96-3) |
|---|
| EPA chemische Informationen | Benzoic acid, 2-chloro-5-nitro- (2516-96-3) |
|---|
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (71.4%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 56 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, 2-chloro-5-nitro-Status: Active Update: 14-06-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/118172-Chloro-5-nitrobenzoic acid: Does not have an individual approval but may be used under an appropriate group standard |
|---|
| Gefahrenübersicht | A skin and strong eye irritant[Alfa Aesar MSDS] See 3-Nitrobenzoic acid. |
|---|
| Hazard Classes and Categories | Acute Tox. 4 (71.4%) |
|---|
| Wassergefährdungsklasse (WGK) | 1 |
|---|
| TSCA-Inventar-Status | TSCA listed |
|---|
| UN-Transportnummer | UN3077 9/PG 3 |
|---|
| Zollcode | 29163900 |
|---|
| R-Sätze (R) | 22-37/38-41-50-36/37/38 |
|---|
| Gefahrensymbole | Xn,N,Xi |
|---|
| Sicherheitshinweise (S) | 26-39-61-24/25-36 |
|---|
| Lagerklasse | 11 - Combustible Solids |
|---|
| Gefahrenklasse | Eye Irrit. 2Skin Sens. 1 |
|---|
