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1,1,3-Tribromo-2-propanone
1,1,3-Tribromo-2-propanone · 1,1,3-Tribromopropan-2-one · JACS-3475-39-6 · 1,1,3-TribromoAceton · 1,1,3-tribromoacetone · 2-Propanone,1,1,3-tribromo- · 1,1,3-Tribromoacetone - [T94027] · TIANFU-CHEM--1,1,3-Tribromoacetone
Identifikatoren & physikalische Daten
| CAS No. | 3475-39-6 |
|---|---|
| Summenformel | C3H3Br3O |
| Durchschnittliche Molmasse | 294,77 g/mol |
| Monoisotopische Masse | 291,77340102 g/mol |
| SMILES | O=C(CBr)C(Br)Br |
| InChIKey | FNYCCOFOQIUTIM-UHFFFAOYSA-N |
| PubChem CID | 314666 |
| DTXSID | DTXSID50310883 |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 70,6 |
| Schmelzpunkt | 28-29 °C |
| Siedepunkt | 114-116 °C(Press: 14 Torr) |
| Dichte | 2.561±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Store at -20°C |
| Löslichkeit | DMSO : 100 mg/mL (339.25 mMNeed ultrasonic) |
| Aggregatzustand | Liquid |
| Farbe | Colorless to light yellow |
| InChI | InChI=1S/C3H3Br3O/c4-1-2(7)3(5)6/h3H,1H2 |
| InChIKey | FNYCCOFOQIUTIM-UHFFFAOYSA-N |
| SMILES | C(Br)(Br)C(=O)CBr |
Anwendungen & Verwendung
Verwenden
1,1,3-Tribromoacetone is an impurity of Methotrexate (HY-14519). Methotrexate, an antimetabolite and antifolate agent, inhibits the enzyme dihydrofolate reductase, thereby preventing the conversion of folic acid into tetrahydrofolate, and inhibiting DNA synthesis.