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16385-16-3 | 1H-2-Benzopyran-1-one, 4-acetyl-
CAS No: 16385-16-3 Catalog No: AG001UGD MDL No:
Product Description
Catalog Number:
AG001UGD
Chemical Name:
1H-2-Benzopyran-1-one, 4-acetyl-
CAS Number:
16385-16-3
Molecular Formula:
C11H8O3
Molecular Weight:
188.1794
IUPAC Name:
4-acetylisochromen-1-one
InChI:
InChI=1S/C11H8O3/c1-7(12)10-6-14-11(13)9-5-3-2-4-8(9)10/h2-6H,1H3
InChI Key:
CDKQBDUTSTYSQN-UHFFFAOYSA-N
SMILES:
CC(=O)c1coc(=O)c2c1cccc2
Properties
Complexity:
304
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
188.047g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
188.182g/mol
Monoisotopic Mass:
188.047g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
Literature
| Title | Journal |
|---|---|
| Synthesis of 4-acetylisocoumarin: first total syntheses of AGI-7 and sescandelin. | The Journal of organic chemistry 20020503 |
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