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827628-52-4 | Isoxazole, 5-[(2,4-dibromophenoxy)methyl]-4,5-dihydro-3-phenyl-
CAS No: 827628-52-4 Catalog No: AG004TG2 MDL No:
Product Description
Catalog Number:
AG004TG2
Chemical Name:
Isoxazole, 5-[(2,4-dibromophenoxy)methyl]-4,5-dihydro-3-phenyl-
CAS Number:
827628-52-4
Molecular Formula:
C16H13Br2NO2
Molecular Weight:
411.0879
IUPAC Name:
5-[(2,4-dibromophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
InChI:
InChI=1S/C16H13Br2NO2/c17-12-6-7-16(14(18)8-12)20-10-13-9-15(19-21-13)11-4-2-1-3-5-11/h1-8,13H,9-10H2
InChI Key:
WUGZIMYAWOZRQM-UHFFFAOYSA-N
SMILES:
Brc1ccc(c(c1)Br)OCC1ON=C(C1)c1ccccc1
Properties
Complexity:
371
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
410.929g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
411.093g/mol
Monoisotopic Mass:
408.931g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
30.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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