HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-(2-Chlor-6-fluorphenyl)-5-methylisoxazol-4-carbonylchlorid
3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride · 3-(2-Chloro-6-Fluorophenyl)-5-Methylis · 3-(2-Chloro-6-fluorophenyl)-5-Methylisoxazol-4-oyl Chloride · 3-(2-CHLORO-6-FLUOROPHENYL)-5-METHYLISOXAZOLE-4-CARBONYL CHL · 3-(2-Chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl ... · 3-(2-CHLORO-6-FLUOROPHENYL)-5-METHYLISOXAZOLE-4-CARBONYL CHLORIDE · 4-Isoxazolecarbonylchloride, 3-(2-chloro-6-fluorophenyl)-5-Methyl- · 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonylchloride97%
Identifikatoren & physikalische Daten
| CAS No. | 69399-79-7 |
|---|---|
| Summenformel | C11H6Cl2FNO2 |
| Durchschnittliche Molmasse | 274,07 g/mol |
| Monoisotopische Masse | 272,97596201 g/mol |
| SMILES | Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Cl |
| InChIKey | XJCUKCOLGJDGGN-UHFFFAOYSA-N |
| PubChem CID | 2736581 |
| EC No. | 273-987-0 |
| DTXSID | DTXSID40219518 |
| Lokaler Name | 3-(2-Chlor-6-fluorphenyl)-5-methylisoxazol-4-carbonylchlorid |
Chemische & physikalische Eigenschaften
| XLogP | 3,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 305 |
| Schmelzpunkt | 48 °C |
| Siedepunkt | 368.3±42.0 °C(Predicted) |
| Dichte | 1.445±0.06 g/cm3(Predicted) |
| Dampfdruck | 0.002Pa at 25℃ |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | -6.74±0.50(Predicted) |
| Aggregatzustand | solid |
| Farbe | Faint beige to faint yellow |
| Löslichkeit | 68.42mg/L at 25℃ |
| BRN | 6867336 |
| InChI | InChI=1S/C11H6Cl2FNO2/c1-5-8(11(13)16)10(15-17-5)9-6(12)3-2-4-7(9)14/h2-4H,1H3 |
| InChIKey | XJCUKCOLGJDGGN-UHFFFAOYSA-N |
| SMILES | C(Cl)(C1=C(C)ON=C1C1=C(F)C=CC=C1Cl)=O |
| LogP (Verteilungskoeffizient) | 2.81 at 25℃ |
| CAS Datenbank | 69399-79-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH311 (11.1%): Toxic in contact with skin [Danger Acute toxicity, dermal]P260, P261, P262, P264, P264+P265, P270, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P333+P317, P361+P364, P362+P364, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 9 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 21-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20670 |
| Hazard Classes and Categories | Acute Tox. 3 (11.1%) |
| UN-Transportnummer | 3261 |
| Zollcode | 2934999090 |
| R-Sätze (R) | 34 |
| Gefahrensymbole | C |
| hazard_note | Corrosive |
| Sicherheitshinweise (S) | 26-36/37/39-45-26/36/37/39/45-20 |
| Gefahrenklasse | 8 |
| Verpackungsgruppe | II |
Anwendungen & Verwendung
Verwenden
3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride is used for preparing isoxazolyl penicillin derivatives.