Cas no 1378835-68-7 (5-(bromomethyl)-3-Isoxazolecarbonitrile)
1378835-68-7 structure
Product Name:5-(bromomethyl)-3-Isoxazolecarbonitrile
CAS No:1378835-68-7
MF:C5H3BrN2O
MW:186.994119882584
CID:2114708
Update Time:2023-11-19
5-(bromomethyl)-3-Isoxazolecarbonitrile Chemical and Physical Properties
Names and Identifiers
-
- 5-(bromomethyl)-3-Isoxazolecarbonitrile
- 3-Isoxazolecarbonitrile, 5-(bromomethyl)-
- CID 89827972
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- Inchi： 1S/C5H3BrN2O/c6-2-5-1-4(3-7)8-9-5/h1H,2H2
- InChI Key： PXAZKPJMKOVRLU-UHFFFAOYSA-N
- SMILES： BrCC1=CC(C#N)=NO1
Computed Properties
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 9
- Rotatable Bond Count: 1
- Complexity: 141
- Topological Polar Surface Area: 49.8
Experimental Properties
- Density: 1.78±0.1 g/cm3(Predicted)
- Boiling Point: 309.2±27.0 °C(Predicted)
- pka: -7.78±0.50(Predicted)
5-(bromomethyl)-3-Isoxazolecarbonitrile Related Literature
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Eléonore Resongles,Corinne Casiot,Fran?oise Elbaz-Poulichet,Rémi Freydier,Odile Bruneel,Christine Piot,Sophie Delpoux,Aurélie Volant,Angélique Desoeuvre Environ. Sci.: Processes Impacts, 2013,15, 1536-1544
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4. Excimer emission and magnetoluminescence of radical-based zinc(ii) complexes doped in host crystals?Shojiro Kimura,Tetsuro Kusamoto Chem. Commun., 2020,56, 11195-11198
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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