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138846-94-3 | 2H-1,5-Benzodioxepin-2-one, 4-(4-bromophenyl)-3,4-dihydro-
CAS No: 138846-94-3 Catalog No: AG0019PD MDL No:
Product Description
Catalog Number:
AG0019PD
Chemical Name:
2H-1,5-Benzodioxepin-2-one, 4-(4-bromophenyl)-3,4-dihydro-
CAS Number:
138846-94-3
Molecular Formula:
C15H11BrO3
Molecular Weight:
319.1500
IUPAC Name:
2-(4-bromophenyl)-2,3-dihydro-1,5-benzodioxepin-4-one
InChI:
InChI=1S/C15H11BrO3/c16-11-7-5-10(6-8-11)14-9-15(17)19-13-4-2-1-3-12(13)18-14/h1-8,14H,9H2
InChI Key:
GEINCQISJGPZEZ-UHFFFAOYSA-N
SMILES:
O=C1CC(Oc2c(O1)cccc2)c1ccc(cc1)Br
Properties
Complexity:
325
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
317.989g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
319.154g/mol
Monoisotopic Mass:
317.989g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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