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5-Amino-2,2-difluoro-1,3-benzodioxole
2,2-difluorobenzo[d][1,3]dioxol-5-amine · 5-AMINO-2,2-DIFLUORO-1,3-BENZODIOXOLE · 2,2-difluoro-2H-1,3-benzodioxol-5-amine · IFLAB-BB F2108-0168 · Paroxetine Impurity 88 · 5-AMINO-2,2-DIFLUOROBENZODIOXOLE · 2,2-DIFLUORO-5-AMINOBENZODIOXOLE · 2,2-Difluoro-5-aminobenzodioxole98%
Identifikatoren & physikalische Daten
| CAS No. | 1544-85-0 |
|---|---|
| Summenformel | C7H5F2NO2 |
| Durchschnittliche Molmasse | 173,12 g/mol |
| Monoisotopische Masse | 173,02883484 g/mol |
| SMILES | Nc1ccc2c(c1)OC(F)(F)O2 |
| InChIKey | CVYQRDKVWVBOFP-UHFFFAOYSA-N |
| PubChem CID | 2736893 |
| EC No. | 639-983-1 |
| DTXSID | DTXSID80371684 |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 44,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 188 |
| Siedepunkt | 95-97°C 12mm |
| Dichte | 1.51±0.1 g/cm3(Predicted) |
| Brechungsindex | 1.498 |
| Flammpunkt | 95-97°C/12mm |
| Lagerbedingungen | Keep in dark place,Sealed in dry,2-8°C |
| pKa (Säurekonstante) | 4.18±0.40(Predicted) |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Brown |
| Löslichkeit | Not miscible or difficult to mix in water. |
| BRN | 1343593 |
| InChI | InChI=1S/C7H5F2NO2/c8-7(9)11-5-2-1-4(10)3-6(5)12-7/h1-3H,10H2 |
| InChIKey | CVYQRDKVWVBOFP-UHFFFAOYSA-N |
| SMILES | O1C2=CC=C(N)C=C2OC1(F)F |
| CAS Datenbank | 1544-85-0(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 75.5% (37 of 49) of all reports.DangerH301 (14.3%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (14.3%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 2811 |
| Zollcode | 2932990090 |
| R-Sätze (R) | 20/21/22-36/37/38-52-43-36 |
| Gefahrensymbole | T,Xi |
| hazard_note | Toxic |
| Sicherheitshinweise (S) | 26-36/37/39-36/37 |
| Gefahrenklasse | 6.1 |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Verwenden
5-Amino-2,2-difluoro-1,3-benzodioxole is used as a pharmaceutical intermediate.