Cas no 651021-66-8 (Isoxazole, 5-(3-bromophenyl)-3-(4-bromophenyl)-)
651021-66-8 structure
Product Name:Isoxazole, 5-(3-bromophenyl)-3-(4-bromophenyl)-
CAS No:651021-66-8
MF:C15H9Br2NO
MW:379.046062231064
CID:407915
PubChem ID:11132643
Update Time:2025-04-19
Isoxazole, 5-(3-bromophenyl)-3-(4-bromophenyl)- Chemical and Physical Properties
Names and Identifiers
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- Isoxazole, 5-(3-bromophenyl)-3-(4-bromophenyl)-
- 5-(3-bromophenyl)-3-(4-bromophenyl)-1,2-oxazole
- 651021-66-8
- 5-(3-Bromophenyl)-3-(4-bromophenyl)isoxazole
- DTXSID00456402
-
- Inchi： 1S/C15H9Br2NO/c16-12-6-4-10(5-7-12)14-9-15(19-18-14)11-2-1-3-13(17)8-11/h1-9H
- InChI Key： WQLFSHRKZQZQSX-UHFFFAOYSA-N
- SMILES： BrC1=CC=CC(=C1)C1=CC(C2C=CC(=CC=2)Br)=NO1
Computed Properties
- Exact Mass: 376.90507
- Monoisotopic Mass: 376.90509g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 19
- Rotatable Bond Count: 2
- Complexity: 294
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 5.1
- Topological Polar Surface Area: 26?2
Experimental Properties
- PSA: 26.03
Isoxazole, 5-(3-bromophenyl)-3-(4-bromophenyl)- Related Literature
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Chen-Yu Chien,Sheng-Sheng Yu Chem. Commun., 2020,56, 11949-11952
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