HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Methyl-3-amino-4-hydroxybenzoat
NSC9813 · NSC 9813 · NSC-9813 · Orthoderm · Aminobenz · ORTHOFORM · Orthocain · ORTHOCAINE
Identifikatoren & physikalische Daten
| CAS No. | 536-25-4 |
|---|---|
| Summenformel | C8H9NO3 |
| Durchschnittliche Molmasse | 167,16 g/mol |
| Monoisotopische Masse | 167,05824315 g/mol |
| SMILES | COC(=O)c1ccc(O)c(N)c1 |
| InChIKey | VNQABZCSYCTZMS-UHFFFAOYSA-N |
| PubChem CID | 10815 |
| ChEBI | CHEBI:34904 |
| EC No. | 208-627-3 |
| DTXSID | DTXSID2060208 |
| Lokaler Name | Methyl-3-amino-4-hydroxybenzoat |
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|---|
| Polarare Oberfläche (TPSA) | 72,6 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 172 |
| Schmelzpunkt | 141-143 |
| Siedepunkt | 295.73°C (rough estimate) |
| Dichte | 1.2917 (rough estimate) |
| Brechungsindex | 1.5810 (estimate) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2–8 °C |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 8.15±0.18(Predicted) |
| Farbe | Beige |
| InChI | InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,9H2,1H3 |
| InChIKey | VNQABZCSYCTZMS-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)C1=CC=C(O)C(N)=C1 |
| CAS Datenbank | 536-25-4(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 3-amino-4-hydroxy, methyl ester(536-25-4) |
| EPA chemische Informationen | Benzoic acid, 3-amino-4-hydroxy-, methyl ester (536-25-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 7 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (14.3%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2922500090 |
| R-Sätze (R) | 22 |
| Gefahrensymbole | Xi,Xn |
| Gefahrenklasse | IRRITANTAcute Tox. 4 Oral |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Anesthetic (topical).