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3,4-Dichlorphenylessigsure
2-(3,4-DICHLOROPHENYL)ACETIC ACID · NSC 132186 · RARECHEM AL BO 0123 · TIMTEC-BB SBB003501 · LABOTEST-BB LT00455049 · 3,4-DICHLOROPHENYLACETIC ACID · 3,4-DICHLOROBENZENE ACETIC ACID · 3,4-Dichlorophenylaceticacid,98%
Identifikatoren & physikalische Daten
| CAS No. | 5807-30-7 |
|---|---|
| Summenformel | C8H6Cl2O2 |
| Durchschnittliche Molmasse | 205,03 g/mol |
| Monoisotopische Masse | 203,97448479 g/mol |
| SMILES | O=C(O)Cc1ccc(Cl)c(Cl)c1 |
| InChIKey | ZOUPGSMSNQLUNW-UHFFFAOYSA-N |
| PubChem CID | 79874 |
| ChEMBL | CHEMBL3116309 |
| EC No. | 227-368-7 |
| DTXSID | DTXSID70206794 |
| Lokaler Name | 3,4-Dichlorphenylessigsure |
Chemische & physikalische Eigenschaften
| XLogP | 3,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 172 |
| LogP (Verteilungskoeffizient) | 2.9 |
| Schmelzpunkt | 89-91 °C (lit.) |
| Siedepunkt | 294.45°C (rough estimate) |
| Dichte | 1.3806 (rough estimate) |
| Brechungsindex | 1.5490 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 3.99±0.10(Predicted) |
| Farbe | White to Almost white |
| Löslichkeit | Insoluble in water. |
| BRN | 1953781 |
| InChI | 1S/C8H6Cl2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12) |
| InChIKey | ZOUPGSMSNQLUNW-UHFFFAOYSA-N |
| SMILES | OC(=O)Cc1ccc(Cl)c(Cl)c1 |
| CAS Datenbank | 5807-30-7(CAS DataBase Reference) |
| NIST chemische Informationen | 3,4-Dichlorophenylacetic acid(5807-30-7) |
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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29163990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 37/39-26-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
It is used in the parallel solid phase synthesis of tetra substituted diethylenetriamines via selective amide alkylation and exhaustive reduction of N-acylated dipeptides.