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89649-96-7 | 1-Benzoxepin-5(2H)-one, 3,4-dihydro-4-methyl-
CAS No: 89649-96-7 Catalog No: AG003VUY MDL No:
Product Description
Catalog Number:
AG003VUY
Chemical Name:
1-Benzoxepin-5(2H)-one, 3,4-dihydro-4-methyl-
CAS Number:
89649-96-7
Molecular Formula:
C11H12O2
Molecular Weight:
176.2118
IUPAC Name:
4-methyl-3,4-dihydro-2H-1-benzoxepin-5-one
InChI:
InChI=1S/C11H12O2/c1-8-6-7-13-10-5-3-2-4-9(10)11(8)12/h2-5,8H,6-7H2,1H3
InChI Key:
HEFWRYRRWOTMRU-UHFFFAOYSA-N
SMILES:
CC1CCOc2c(C1=O)cccc2
Properties
Complexity:
200
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.084g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
176.215g/mol
Monoisotopic Mass:
176.084g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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