HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Benzoic acid, 3-formyl-4-hydroxy-, methyl ester
5-carbomethoxysalicylaldehyde · Methyl 3-formyl-4-hydroxybenzoate · 5-(METHOXYCARBONYL)SALICYLALDEHYDE · Methyl 3-forMyl-4-hydroxybenzoate 97% · 3-Formyl-4-hydroxybenzoesure-methylester · 3-formyl-4-hydroxy-benzoicacimethylester · 4-hydroxyisophthalaldehydeacidmethylester · 4-hydroxy-isophthalaldehydicacimethylester
Identifikatoren & physikalische Daten
| CAS No. | 24589-99-9 |
|---|---|
| Summenformel | C9H8O4 |
| Durchschnittliche Molmasse | 180,16 g/mol |
| Monoisotopische Masse | 180,04225874 g/mol |
| SMILES | COC(=O)c1ccc(O)c(C=O)c1 |
| InChIKey | ADSJCWKOKYOJSZ-UHFFFAOYSA-N |
| PubChem CID | 212595 |
| EC No. | 625-799-9 |
| DTXSID | DTXSID90179335 |
Chemische & physikalische Eigenschaften
| XLogP | 1,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 202 |
| Schmelzpunkt | 80-84 °C |
| Siedepunkt | 299.3±25.0 °C(Predicted) |
| Dichte | 1.310±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | 6.56±0.18(Predicted) |
| Farbe | Pale yellow |
| InChI | InChI=1S/C9H8O4/c1-13-9(12)6-2-3-8(11)7(4-6)5-10/h2-5,11H,1H3 |
| InChIKey | ADSJCWKOKYOJSZ-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)C1=CC=C(O)C(C=O)=C1 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): 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 42 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 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29189900 |
| RTECS-Nr. | DH1421520 |
| R-Sätze (R) | 22-36/37/38 |
| Gefahrensymbole | Xn |
| hazard_note | Harmful |
| Sicherheitshinweise (S) | 26 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Methyl 3-Formyl-4-hydroxybenzoate is a useful synthetic intermediate in the synthesis of 1,2-Benzisoxazole-5-carboxylic Acid (B197900). Also a useful synthetic intermediate in the synthesis of Roflumilast (R639700); a selective phosphodiesterase 4 (PDE4) inhibitor and antiasthmatic in the treatment of chronic obstructive pulmonary disease.