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27612-17-5 | 2H-1,5-Benzodioxepin-3(4H)-one
CAS No: 27612-17-5 Catalog No: AG002U88 MDL No:MFCD20483709
Product Description
Catalog Number:
AG002U88
Chemical Name:
2H-1,5-Benzodioxepin-3(4H)-one
CAS Number:
27612-17-5
Molecular Formula:
C9H8O3
Molecular Weight:
164.1580
MDL Number:
MFCD20483709
IUPAC Name:
1,5-benzodioxepin-3-one
InChI:
InChI=1S/C9H8O3/c10-7-5-11-8-3-1-2-4-9(8)12-6-7/h1-4H,5-6H2
InChI Key:
OPNDWUNGMWNXNB-UHFFFAOYSA-N
SMILES:
O=C1COc2c(OC1)cccc2
Properties
Complexity:
161
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
164.047g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
164.16g/mol
Monoisotopic Mass:
164.047g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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