HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Amino-p-toluylsure
Nilotinib Related compound C · H-(3)ATL(4)-OH · Compound Fr14428 · H-(3)ABZ(4-ME)-OH · Nilotinib USP RC C · RARECHEM AL BO 1039 · 3-Amino-4-methylbenz · 3-Amino-p-toluylsure
Identifikatoren & physikalische Daten
| CAS No. | 2458-12-0 |
|---|---|
| Summenformel | C8H9NO2 |
| Durchschnittliche Molmasse | 151,16 g/mol |
| Monoisotopische Masse | 151,06332853 g/mol |
| SMILES | Cc1ccc(C(=O)O)cc1N |
| InChIKey | XKFIFYROMAAUDL-UHFFFAOYSA-N |
| PubChem CID | 75568 |
| EC No. | 219-543-1 |
| DTXSID | DTXSID30179319 |
| Lokaler Name | 3-Amino-p-toluylsure |
Chemische & physikalische Eigenschaften
| XLogP | 0,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,3 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 158 |
| Schmelzpunkt | 164-168 °C (lit.) |
| Siedepunkt | 273.17°C (rough estimate) |
| Dichte | 1.2023 (rough estimate) |
| Brechungsindex | 1.5810 (estimate) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly)Very soluble in water. |
| pKa (Säurekonstante) | 4.61±0.10(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | Pink to grayish |
| BRN | 2082449 |
| Stabilität | Hygroscopic |
| Hauptanwendungen | peptide synthesis |
| InChI | 1S/C8H9NO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H,10,11) |
| InChIKey | XKFIFYROMAAUDL-UHFFFAOYSA-N |
| SMILES | Cc1ccc(cc1N)C(O)=O |
| CAS Datenbank | 2458-12-0(CAS DataBase Reference) |
| NIST chemische Informationen | 3-Amino-4-methylbenzoic acid(2458-12-0) |
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 46 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 |
| Zollcode | 29224995 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Amino-4-methylbenzoic acid, is a raw material used in synthesis. It is also used as an organic intermediate, Pharmaceutical intermediate.