HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Methyl-5-chlorsalicylat
BUTTPARK 34\07-98 · RARECHEM AL BF 0041 · oro-2-hydroxybenzoate · LABOTEST-BB LT00033611 · METHYL 5-CHLOROSALICYLATE · 5-CHLORO METHYLSALICYLATE · Methylparaben Impurity 47 · METHYL 5-CHLOROSALICYLATE 97%
Identifikatoren & physikalische Daten
| CAS No. | 4068-78-4 |
|---|---|
| Summenformel | C8H7ClO3 |
| Durchschnittliche Molmasse | 186,59 g/mol |
| Monoisotopische Masse | 186,00837176 g/mol |
| SMILES | COC(=O)c1cc(Cl)ccc1O |
| InChIKey | KJWHRMZKJXOWFC-UHFFFAOYSA-N |
| PubChem CID | 77684 |
| ChEBI | CHEBI:194865 |
| EC No. | 223-778-5 |
| DTXSID | DTXSID5063283 |
| Lokaler Name | Methyl-5-chlorsalicylat |
Chemische & physikalische Eigenschaften
| XLogP | 3,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 172 |
| Schmelzpunkt | 46-50 °C(lit.) |
| Siedepunkt | 266.91°C (rough estimate) |
| Dichte | 1.3245 (rough estimate) |
| Brechungsindex | 1.5250 (estimate) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 9.31±0.18(Predicted) |
| Aggregatzustand | solid |
| Farbe | Pale yellow |
| InChI | 1S/C8H7ClO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3 |
| InChIKey | KJWHRMZKJXOWFC-UHFFFAOYSA-N |
| SMILES | COC(=O)c1cc(Cl)ccc1O |
| CAS Datenbank | 4068-78-4(CAS DataBase Reference) |
| EPA chemische Informationen | Benzoic acid, 5-chloro-2-hydroxy-, methyl ester (4068-78-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.3% (1 of 44) of reports.WarningH315 (97.7%): 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 31-05-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19631 |
| Hazard Classes and Categories | Skin Irrit. 2 (97.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29182900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Methyl 5-chlorosalicylate was used in the synthesis of N-p-methoxyphenylbenzimino-p-chloro-o-carbomethoxyphenyl ether.