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20426-78-2 | 1-Benzoxepin-5(2H)-one, 4-bromo-3,4-dihydro-
CAS No: 20426-78-2 Catalog No: AG0029E6 MDL No:
Product Description
Catalog Number:
AG0029E6
Chemical Name:
1-Benzoxepin-5(2H)-one, 4-bromo-3,4-dihydro-
CAS Number:
20426-78-2
Molecular Formula:
C10H9BrO2
Molecular Weight:
241.0813
IUPAC Name:
4-bromo-3,4-dihydro-2H-1-benzoxepin-5-one
InChI:
InChI=1S/C10H9BrO2/c11-8-5-6-13-9-4-2-1-3-7(9)10(8)12/h1-4,8H,5-6H2
InChI Key:
JSTNDGPFXJMQPV-UHFFFAOYSA-N
SMILES:
BrC1CCOc2c(C1=O)cccc2
Properties
Complexity:
205
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
239.979g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
241.084g/mol
Monoisotopic Mass:
239.979g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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