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Home > Nitro Compounds > 77747-69-4
77747-69-4 | 5-Nitroisocoumarin
CAS No: 77747-69-4 Catalog No: AG00G8F1 MDL No:MFCD20484581
Product Description
Catalog Number:
AG00G8F1
Chemical Name:
5-Nitroisocoumarin
CAS Number:
77747-69-4
Molecular Formula:
C9H5NO4
Molecular Weight:
191.1403
MDL Number:
MFCD20484581
IUPAC Name:
5-nitroisochromen-1-one
InChI:
InChI=1S/C9H5NO4/c11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h1-5H
InChI Key:
KCYWNAAVPRMMLP-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cccc2c1ccoc2=O
Properties
Complexity:
294
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
191.022g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
191.142g/mol
Monoisotopic Mass:
191.022g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
Literature
| Title | Journal |
|---|---|
| Formation of 3-aryl-5-nitroisocoumarins from 5-nitroisocoumarins and aromatic acyl chlorides under Friedel-Crafts conditions. | The Journal of organic chemistry 20070914 |
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