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Home > Nitro Compounds > 13058-70-3
13058-70-3 | 2-Butanone, 3-nitro-
CAS No: 13058-70-3 Catalog No: AG000UNY MDL No:
Product Description
Catalog Number:
AG000UNY
Chemical Name:
2-Butanone, 3-nitro-
CAS Number:
13058-70-3
Molecular Formula:
C4H7NO3
Molecular Weight:
117.1033
IUPAC Name:
3-nitrobutan-2-one
InChI:
InChI=1S/C4H7NO3/c1-3(4(2)6)5(7)8/h3H,1-2H3
InChI Key:
UBAAKWLZKDBMLA-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)C(C(=O)C)C
Properties
Complexity:
115
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
117.043g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
117.104g/mol
Monoisotopic Mass:
117.043g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
62.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
Literature
| Title | Journal |
|---|---|
| Enantiomerization study of some alpha-nitroketones by dynamic high-resolution gas chromatography. | The Journal of organic chemistry 20030418 |
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