HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Methyl-3-aminobenzoat
AKOS BB-7959 · ASISCHEM C75340 · Compound Fr14196 · ZERENEX E/5111116 · METHYL M-AMINOBENZOATE · Methyl 3-aminobenzoate · Methyl3-aminobenzoate,98+% · 3-Aminobenzoic acid methyl
Identifikatoren & physikalische Daten
| CAS No. | 4518-10-9 |
|---|---|
| Summenformel | C8H9NO2 |
| Durchschnittliche Molmasse | 151,16 g/mol |
| Monoisotopische Masse | 151,06332853 g/mol |
| SMILES | COC(=O)c1cccc(N)c1 |
| InChIKey | VZDNXXPBYLGWOS-UHFFFAOYSA-N |
| PubChem CID | 78274 |
| ChEBI | CHEBI:194931 |
| EC No. | 224-842-5 |
| DTXSID | DTXSID7063506 |
| Lokaler Name | Methyl-3-aminobenzoat |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 147 |
| Schmelzpunkt | ≥42 °C |
| Siedepunkt | 170 °C / 20mmHg |
| Dichte | 1,232 g/cm3 |
| Brechungsindex | 1.5810 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Deuterated ChloroformSlightly soluble in water (0.1-1%) . |
| Aggregatzustand | Crystalline Powder or Crystals |
| pKa (Säurekonstante) | pK1:3.64(+1) (25°C) |
| Farbe | Light beige to brown |
| BRN | 1101468 |
| Hauptanwendungen | peptide synthesis |
| InChI | 1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3 |
| InChIKey | VZDNXXPBYLGWOS-UHFFFAOYSA-N |
| SMILES | COC(=O)c1cccc(N)c1 |
| LogP (Verteilungskoeffizient) | 1.010 (est) |
| CAS Datenbank | 4518-10-9(CAS DataBase Reference) |
| EPA chemische Informationen | Benzoic acid, 3-amino-, methyl ester (4518-10-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (87.5%): 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 8 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 (87.5%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29224999 |
| R-Sätze (R) | 36/37/38-20/21/22 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 36/37/39-26-37 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2 |
Anwendungen & Verwendung
Verwenden
Methyl 3-aminobenzoate, is an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.