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13865-18-4 | 5-Isobenzofurancarboxaldehyde, octahydro-1,3-dioxo-
CAS No: 13865-18-4 Catalog No: AG007LPJ MDL No:
Product Description
Catalog Number:
AG007LPJ
Chemical Name:
5-Isobenzofurancarboxaldehyde, octahydro-1,3-dioxo-
CAS Number:
13865-18-4
Molecular Formula:
C9H10O4
Molecular Weight:
182.1733
IUPAC Name:
1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carbaldehyde
InChI:
InChI=1S/C9H10O4/c10-4-5-1-2-6-7(3-5)9(12)13-8(6)11/h4-7H,1-3H2
InChI Key:
WBWOUTURYQUQQP-UHFFFAOYSA-N
SMILES:
O=CC1CCC2C(C1)C(=O)OC2=O
Properties
Complexity:
271
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
182.058g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
182.175g/mol
Monoisotopic Mass:
182.058g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
60.4A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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