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113511-19-6 | 5H-1,4-Benzodioxepin-2,5(3H)-dione
CAS No: 113511-19-6 Catalog No: AG0008UG MDL No:
Product Description
Catalog Number:
AG0008UG
Chemical Name:
5H-1,4-Benzodioxepin-2,5(3H)-dione
CAS Number:
113511-19-6
Molecular Formula:
C9H6O4
Molecular Weight:
178.1415
IUPAC Name:
1,4-benzodioxepine-2,5-dione
InChI:
InChI=1S/C9H6O4/c10-8-5-12-9(11)6-3-1-2-4-7(6)13-8/h1-4H,5H2
InChI Key:
XPBNYJHBULNBEO-UHFFFAOYSA-N
SMILES:
O=C1COC(=O)c2c(O1)cccc2
NSC Number:
181960
Properties
Complexity:
236
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.027g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
178.143g/mol
Monoisotopic Mass:
178.027g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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