HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Chlor-p-anissure
RARECHEM AL BO 2400 · 3-CHLORO-P-ANISIC ACID · 3-CHLORO-4-ANISIC ACID · Methylparaben Impurity 20 · 3-chloro-4-methoxybenzoate · Tetrahydrozoline Impurity 6 · 3-Chloro-4-methoxybenzoic acid · 3-CHLORO-4-METHOXYBENZOLIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 37908-96-6 |
|---|---|
| Summenformel | C8H7ClO3 |
| Durchschnittliche Molmasse | 186,59 g/mol |
| Monoisotopische Masse | 186,00837176 g/mol |
| SMILES | COc1ccc(C(=O)O)cc1Cl |
| InChIKey | IBCQUQXCTOPJOD-UHFFFAOYSA-N |
| PubChem CID | 169982 |
| EC No. | 253-708-9 |
| DTXSID | DTXSID20191343 |
| Lokaler Name | 3-Chlor-p-anissure |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 172 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 216-218 °C (lit.) |
| Siedepunkt | 304.8±22.0 °C(Predicted) |
| Dichte | 1.352 |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 4.10±0.10(Predicted) |
| Farbe | White to Light yellow to Light orange |
| BRN | 2087584 |
| InChI | 1S/C8H7ClO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11) |
| InChIKey | IBCQUQXCTOPJOD-UHFFFAOYSA-N |
| SMILES | COc1ccc(cc1Cl)C(O)=O |
| CAS Datenbank | 37908-96-6(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (87%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, 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 | Acute Tox. 3 (87%) |
| Wassergefährdungsklasse (WGK) | 2 |
| UN-Transportnummer | UN 3077 9/PG 3 |
| Zollcode | 29189900 |
| R-Sätze (R) | 22-50 |
| Gefahrensymbole | Xn,N |
| Sicherheitshinweise (S) | 60-61 |
| Gefahrenklasse | IRRITANTAcute Tox. 3 OralAquatic Acute 1 |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
3-Chloro-4-Methoxybenzoic Acid is used in the synthesis of cyclooxygenase-2 (COX-2) inhibitors, NSAIDs used in the treatment of inflammation or pain.