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827628-55-7 | Isoxazole, 4,5-dihydro-3-phenyl-5-[(2,4,5-trichlorophenoxy)methyl]-
CAS No: 827628-55-7 Catalog No: AG004Y48 MDL No:
Product Description
Catalog Number:
AG004Y48
Chemical Name:
Isoxazole, 4,5-dihydro-3-phenyl-5-[(2,4,5-trichlorophenoxy)methyl]-
CAS Number:
827628-55-7
Molecular Formula:
C16H12Cl3NO2
Molecular Weight:
356.6310
IUPAC Name:
3-phenyl-5-[(2,4,5-trichlorophenoxy)methyl]-4,5-dihydro-1,2-oxazole
InChI:
InChI=1S/C16H12Cl3NO2/c17-12-7-14(19)16(8-13(12)18)21-9-11-6-15(20-22-11)10-4-2-1-3-5-10/h1-5,7-8,11H,6,9H2
InChI Key:
PPJSYOADVVCNGP-UHFFFAOYSA-N
SMILES:
Clc1cc(Cl)c(cc1OCC1ON=C(C1)c1ccccc1)Cl
Properties
Complexity:
401
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
354.993g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
356.627g/mol
Monoisotopic Mass:
354.993g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
30.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
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