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20924-56-5 | 1H-2-Benzopyran-4(3H)-one
CAS No: 20924-56-5 Catalog No: AG002K49 MDL No:MFCD09744058
Product Description
Catalog Number:
AG002K49
Chemical Name:
1H-2-Benzopyran-4(3H)-one
CAS Number:
20924-56-5
Molecular Formula:
C9H8O2
Molecular Weight:
148.1586
MDL Number:
MFCD09744058
IUPAC Name:
1H-isochromen-4-one
InChI:
InChI=1S/C9H8O2/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2
InChI Key:
OYXTZAZUFUWSIR-UHFFFAOYSA-N
SMILES:
O=C1COCc2c1cccc2
Properties
Complexity:
165
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
148.052g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
148.161g/mol
Monoisotopic Mass:
148.052g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
Literature
| Title | Journal |
|---|---|
| Keto-enol/enolate equilibria in the isochroman-4-one system. Effect of a beta-oxygen substituent. | Journal of the American Chemical Society 20011128 |
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