2-Amino-6-chlorbenzoesure
LAQU-001 · RARECHEM AL BO 1514 · TIMTEC-BB SBB001735 · 2-Amino-6-chlorobenz · 6-chloro-2-aMino acid · 6-CHLOROANTHRANILIC ACID · AMino-6-chlorobenzoic acid · 6-AMINO-2-CHLOROBENZOC ACID
Identifikatoren & physikalische Daten
| CAS No. | 2148-56-3 |
|---|---|
| Summenformel | C7H6ClNO2 |
| Durchschnittliche Molmasse | 171,58 g/mol |
| Monoisotopische Masse | 171,00870611 g/mol |
| SMILES | Nc1cccc(Cl)c1C(=O)O |
| InChIKey | SZCPTRGBOVXVCA-UHFFFAOYSA-N |
| PubChem CID | 75071 |
| EC No. | 218-416-8 |
| DTXSID | DTXSID40175761 |
| Lokaler Name | 2-Amino-6-chlorbenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,3 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 163 |
| Schmelzpunkt | 158-160 °C (lit.) |
| Siedepunkt | 250°C (rough estimate) |
| Dichte | 1.3246 (rough estimate) |
| Brechungsindex | 1.5560 (estimate) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| pKa (Säurekonstante) | 0.97±0.10(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | Light yellow to beige |
| Löslichkeit | Very soluble in water. Soluble in methanol. |
| BRN | 2804041 |
| Hauptanwendungen | peptide synthesis |
| InChI | InChI=1S/C7H6ClNO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,9H2,(H,10,11) |
| InChIKey | SZCPTRGBOVXVCA-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=C(Cl)C=CC=C1N |
| CAS Datenbank | 2148-56-3(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Amino-6-chlorobenzoic acid(2148-56-3) |
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 54 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 30-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26144 |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29224999 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
2-Amino-6-chlorobenzoic acid is used as intermediate for medicine.
Herstellung & Synthese
synthetische
A, in the reaction vessel being provided with agitator, thermometer, reflux condenser, Dropping funnel, add cerium chloride 0.16mol, 4-hydroxy 3-methoxybenzene ethanol solution 0.19mol, Klorvess Liquid 400-500ml, control mixing speed and exist 160-190rpm, rising solution temperature, to 60-65°C, is slowly added to 2-chloro-6-nitrobenzoyl acid solution 0.13mol, sulfurous acid Hydrogen potassium solution 200ml, raises mixing speed to 260-310rpm, back flow reaction 5-7h；B, reduction solution temperature, to 15-19°C, separate out solid, filter, and add diammonium hydrogen citrate solution 150-in filtrate 180ml, concentrating under reduced pressure, separate out solid, filter, dehydrant is dehydrated, brine, and pyridine solution washs, ethyl acetate solution Middle recrystallization, obtains crystal 2-amino-6-chlorobenzoic acid (C7H6ClNO2).