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Home > Nitro Compounds > 77-49-6
77-49-6 | 2-METHYL-2-NITRO-1,3-PROPANEDIOL
CAS No: 77-49-6 Catalog No: AG003HLX MDL No:MFCD00024812
Product Description
Catalog Number:
AG003HLX
Chemical Name:
2-METHYL-2-NITRO-1,3-PROPANEDIOL
CAS Number:
77-49-6
Molecular Formula:
C4H9NO4
Molecular Weight:
135.1186
MDL Number:
MFCD00024812
IUPAC Name:
2-methyl-2-nitropropane-1,3-diol
InChI:
InChI=1S/C4H9NO4/c1-4(2-6,3-7)5(8)9/h6-7H,2-3H2,1H3
InChI Key:
LOTYADDQWWVBDJ-UHFFFAOYSA-N
SMILES:
OCC([N+](=O)[O-])(CO)C
EC Number:
201-031-4
UNII:
31TD71126R
NSC Number:
5372
Properties
Complexity:
104
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
135.053g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
135.119g/mol
Monoisotopic Mass:
135.053g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
86.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.1
Literature
| Title | Journal |
|---|---|
| Aliphatic beta-nitroalcohols for therapeutic corneoscleral cross-linking: chemical mechanisms and higher order nitroalcohols. | Investigative ophthalmology & visual science 20100201 |
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