HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 17154Erstellt: 26. Oktober 2026
4-Amino-2-chlorbenzoesure
usafnb-1 · USAF nb-1 · BUTTPARK 44\09-94 · RARECHEM AL BO 1298 · RARECHEM AL BO 0877 · TIMTEC-BB SBB008581 · Procaine Impurity 8 · 2-chloro-4-AMino acid
https://huagongshe.com/de/chemical/17154
Identifikatoren & physikalische Daten
| CAS No. | 2457-76-3 |
|---|
| Summenformel | C7H6ClNO2 |
|---|
| Durchschnittliche Molmasse | 171,58 g/mol |
|---|
| Monoisotopische Masse | 171,00870611 g/mol |
|---|
| SMILES | Nc1ccc(C(=O)O)c(Cl)c1 |
|---|
| InChIKey | MBDUKNCPOPMRJQ-UHFFFAOYSA-N |
|---|
| PubChem CID | 17154 |
|---|
| ChEMBL | CHEMBL3278354 |
|---|
| ChEBI | CHEBI:59472 |
|---|
| EC No. | 219-540-5 |
|---|
| DTXSID | DTXSID9062431 |
|---|
| Lokaler Name | 4-Amino-2-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 |
|---|
| LogP (Verteilungskoeffizient) | 1.33 |
|---|
| Schmelzpunkt | 211 °C (dec.) (lit.) |
|---|
| Siedepunkt | 250°C (rough estimate) |
|---|
| Dichte | 1.3246 (rough estimate) |
|---|
| Brechungsindex | 1.5560 (estimate) |
|---|
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
|---|
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
|---|
| Aggregatzustand | Powder |
|---|
| pKa (Säurekonstante) | 3.81±0.25(Predicted) |
|---|
| Farbe | Beige to light brown |
|---|
| BRN | 2803668 |
|---|
| Hauptanwendungen | peptide synthesis |
|---|
| InChI | InChI=1S/C7H6ClNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11) |
|---|
| InChIKey | MBDUKNCPOPMRJQ-UHFFFAOYSA-N |
|---|
| SMILES | C(O)(=O)C1=CC=C(N)C=C1Cl |
|---|
| CAS Datenbank | 2457-76-3(CAS DataBase Reference) |
|---|
| NIST chemische Informationen | Benzoic acid, 4-amino-2-chloro-(2457-76-3) |
|---|
| EPA chemische Informationen | Benzoic acid, 4-amino-2-chloro- (2457-76-3) |
|---|
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 48 reports by companies from 6 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 |
|---|
| TSCA-Inventar-Status | TSCA listed |
|---|
| Zollcode | 29224995 |
|---|
| RTECS-Nr. | DG1575000 |
|---|
| R-Sätze (R) | 36/37/38 |
|---|
| Gefahrensymbole | Xi |
|---|
| Sicherheitshinweise (S) | 26-36-37/39 |
|---|
| Gefahrenklasse | IRRITANT |
|---|
| Lagerklasse | 11 - Combustible Solids |
|---|
