HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Amino-o-anissure
4-amino-o-anisic acid · NSC 208766 · Lenvatinib Impurity 72 · 4-AMINO-2-METHOXYBENZOIC ACID · m-Anisidine-4-carboxylic Acid · 2-METHOXY-4-AMINO-BENZOIC ACID · 4-azanyl-2-methoxy-benzoic acid · Benzoic acid, 4-amino-2-methoxy-
Identifikatoren & physikalische Daten
| CAS No. | 2486-80-8 |
|---|---|
| Summenformel | C8H9NO3 |
| Durchschnittliche Molmasse | 167,16 g/mol |
| Monoisotopische Masse | 167,05824315 g/mol |
| SMILES | COc1cc(N)ccc1C(=O)O |
| InChIKey | OLJXRTRRJSMURJ-UHFFFAOYSA-N |
| PubChem CID | 75599 |
| ChEMBL | CHEMBL1567901 |
| EC No. | 219-632-5 |
| DTXSID | DTXSID60179564 |
| Lokaler Name | 4-Amino-o-anissure |
Chemische & physikalische Eigenschaften
| XLogP | 0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 72,6 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 172 |
| LogP (Verteilungskoeffizient) | 0.45 |
| Schmelzpunkt | 149-153 °C (lit.) |
| Siedepunkt | 365.9±27.0 °C(Predicted) |
| Dichte | 1.303±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Löslichkeit | Chloroform, Dichloromethane, Methanol |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 4.75±0.10(Predicted) |
| Farbe | Yellow Crystalline |
| Hauptanwendungen | peptide synthesis |
| InChI | 1S/C8H9NO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,9H2,1H3,(H,10,11) |
| InChIKey | OLJXRTRRJSMURJ-UHFFFAOYSA-N |
| SMILES | COc1cc(N)ccc1C(O)=O |
| CAS Datenbank | 2486-80-8(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 44 reports by companies from 4 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 | 2922290090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-Methoxy-4-aminobenzoic Acid (cas# 2486-80-8) is a compound useful in organic synthesis.