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2,4,6-Trichlorobenzoic acid
Trysben (TM) · TIMTEC-BB SBB003323 · RARECHEM AL BO 0563 · 2,4,6-Trichlorobenzo · LABOTEST-BB LT00454748 · 2,4,6-trichloro-benzoicaci · Phloroglucinol Impurity 85 · 2,4,6-trichlorobbenzoicacid
Identifikatoren & physikalische Daten
| CAS No. | 50-43-1 |
|---|---|
| Summenformel | C7H3Cl3O2 |
| Durchschnittliche Molmasse | 225,5 g/mol |
| Monoisotopische Masse | 223,919862 g/mol |
| SMILES | O=C(O)c1c(Cl)cc(Cl)cc1Cl |
| InChIKey | RAFFVQBMVYYTQS-UHFFFAOYSA-N |
| PubChem CID | 5764 |
| ChEMBL | CHEMBL566989 |
| EC No. | 610-531-5 |
| DTXSID | DTXSID9075329 |
Chemische & physikalische Eigenschaften
| XLogP | 2,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 173 |
| Schmelzpunkt | 160-164 °C (lit.) |
| Siedepunkt | 329.7±37.0 °C(Predicted) |
| Dichte | 1.5599 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Methanol |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 1.40±0.25(Predicted) |
| Farbe | White to Light yellow to Light orange |
| BRN | 1874127 |
| InChI | 1S/C7H3Cl3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12) |
| InChIKey | RAFFVQBMVYYTQS-UHFFFAOYSA-N |
| SMILES | OC(=O)c1c(Cl)cc(Cl)cc1Cl |
| CAS Datenbank | 50-43-1(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 2,4,6-trichloro-(50-43-1) |
| EPA chemische Informationen | 2,4,6-Trichlorobenzoic acid (50-43-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163990 |
| RTECS-Nr. | DH8050000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
2,4,6-Trichlorobenzoic acid can be used as reactant involved in Active-sodium-promoted reductive cleavage of halogenated benzoic acids; Synthesis of aryl aminopyrazole benzamides for use as non-steroidal selective glucocorticoid receptor agonists ; Flame retardant monomer synthesis; Synthesis of 3,4,7-trisubstituted coumarins for use as antifungals and Solid-phase synthesis of saphenamycin analogs with antimicrobial activity.