HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Chlor-2-fluorbenzoesure
BUTTPARK 19\01-70 · TIMTEC-BB SBB003797 · RARECHEM AL BO 0755 · Furosemide Impurity 30 · 4-Chloro-2-Fluorobenzoic · 4-Chlor-2-fluorbenzoesure · 2-FLUORO-4-CHLOROBENZOIC ACID · 4-CHLORO-2-FLUOROBENZOIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 446-30-0 |
|---|---|
| Summenformel | C7H4ClFO2 |
| Durchschnittliche Molmasse | 174,55 g/mol |
| Monoisotopische Masse | 173,98838527 g/mol |
| SMILES | O=C(O)c1ccc(Cl)cc1F |
| InChIKey | ZLPXBWMVZANJJQ-UHFFFAOYSA-N |
| PubChem CID | 99152 |
| EC No. | 207-162-3 |
| DTXSID | DTXSID60196236 |
| Lokaler Name | 4-Chlor-2-fluorbenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 163 |
| LogP (Verteilungskoeffizient) | 2.28 |
| Schmelzpunkt | 204-208 °C (lit.) |
| Siedepunkt | 274.7±20.0 °C(Predicted) |
| Dichte | 1.4016 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 3.04±0.10(Predicted) |
| Farbe | White to Almost white |
| Löslichkeit | insoluble |
| BRN | 973358 |
| InChI | InChI=1S/C7H4ClFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) |
| InChIKey | ZLPXBWMVZANJJQ-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(Cl)C=C1F |
| CAS Datenbank | 446-30-0(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Chloro-2-fluorobenzoic acid(446-30-0) |
| EPA chemische Informationen | Benzoic acid, 4-chloro-2-fluoro- (446-30-0) |
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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163990 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Chloro-2-fluorobenzoic acid may be used in the following studies:As starting reagent for the synthesis of furosemide.Synthesis of 4′-chloro-2′-fluoroacetophenone.Synthesis of novel herbicidal isoxazolecarboxamides. Preparation of potential liquid crystals.