HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3,5-Dichlor-4-hydroxybenzoesäure
,5-Dichloro-4-hydroxybenzoic acid · 2-(benzo[d]thiazol-3(2H)-yl)-1-(3,5-dichloro-4-methoxyphenyl)ethanone · AKOS BBS-00006921 · RARECHEM AL BE 0933 · Dotinurad Impurity 34 · Dotinurad Impurity 24 · LABOTEST-BB LT00454970 · Tetrahydrozoline Impurity 4
Identifikatoren & physikalische Daten
| CAS No. | 3336-41-2 |
|---|---|
| Summenformel | C7H4Cl2O3 |
| Durchschnittliche Molmasse | 207,01 g/mol |
| Monoisotopische Masse | 205,95374935 g/mol |
| SMILES | O=C(O)c1cc(Cl)c(O)c(Cl)c1 |
| InChIKey | AULKDLUOQCUNOK-UHFFFAOYSA-N |
| PubChem CID | 18749 |
| ChEMBL | CHEMBL5630928 |
| ChEBI | CHEBI:53685 |
| EC No. | 222-071-9 |
| DTXSID | DTXSID60186975 |
| Lokaler Name | 3,5-Dichlor-4-hydroxybenzoesäure |
Chemische & physikalische Eigenschaften
| XLogP | 2,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 173 |
| Pestizide | Environmental transformation -> Pesticide transformation products (metabolite, successor) |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 264-266 °C (lit.) |
| Siedepunkt | 297.29°C (rough estimate) |
| Dichte | 1.5281 (rough estimate) |
| Brechungsindex | 1.4845 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 3.83±0.10(Predicted) |
| Farbe | White to Off-White |
| BRN | 2616297 |
| InChI | InChI=1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) |
| InChIKey | AULKDLUOQCUNOK-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(Cl)=C(O)C(Cl)=C1 |
| CAS Datenbank | 3336-41-2(CAS DataBase Reference) |
| NIST chemische Informationen | 3,5-Dichloro-4-hydroxybenzoic acid(3336-41-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Commission Regulation No 844/2012 |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29182900 |
| RTECS-Nr. | DG7502000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
3,5-Dichloro-4-hydroxybenzoic Acid can be used as cyclin dependent kinase inhibitors to treat cell proliferative disorders, such as, cancer.