HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Cyano-4-methoxybenzoic acid
3-CYANO-4-METHOXYBENZOIC ACID · Benzoic acid, 3-cyano-4-methoxy- · 3-cyano-4-methoxybenzoic acid - [C81537]
Identifikatoren & physikalische Daten
| CAS No. | 117738-82-6 |
|---|---|
| Summenformel | C9H7NO3 |
| Durchschnittliche Molmasse | 177,16 g/mol |
| Monoisotopische Masse | 177,04259309 g/mol |
| SMILES | COc1ccc(C(=O)O)cc1C#N |
| InChIKey | OTZHDJMZVQTSBJ-UHFFFAOYSA-N |
| PubChem CID | 21990972 |
| EC No. | 112-718-2 |
| DTXSID | DTXSID60621275 |
Chemische & physikalische Eigenschaften
| XLogP | 1,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 70,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 242 |
| Siedepunkt | 362.6±27.0 °C(Predicted) |
| Dichte | 1.32 |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | 3.91±0.10(Predicted) |
| Farbe | White to off-white |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%) |
| Zollcode | 2926907090 |
Anwendungen & Verwendung
Verwenden
3-Cyano-4-methoxybenzoic Acid is an intermediate used to prepare benzo[d]azepine derivatives as antagonists and/or inverse agonists of the histamine H3 receptor for the treatment of neurological disorders.