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Home > Nitro Compounds > 29342-38-9
29342-38-9 | Benzene, 1-nitro-4-(1-nitroethyl)-
CAS No: 29342-38-9 Catalog No: AG002Y3F MDL No:
Product Description
Catalog Number:
AG002Y3F
Chemical Name:
Benzene, 1-nitro-4-(1-nitroethyl)-
CAS Number:
29342-38-9
Molecular Formula:
C8H8N2O4
Molecular Weight:
196.1601
IUPAC Name:
1-nitro-4-(1-nitroethyl)benzene
InChI:
InChI=1S/C8H8N2O4/c1-6(9(11)12)7-2-4-8(5-3-7)10(13)14/h2-6H,1H3
InChI Key:
SYLGCOREUBVFQV-UHFFFAOYSA-N
SMILES:
CC(c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-]
Properties
Complexity:
225
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
196.048g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
196.162g/mol
Monoisotopic Mass:
196.048g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
91.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
Literature
| Title | Journal |
|---|---|
| Proton-transfer reactions between nitroalkanes and hydroxide ion under non-steady-state conditions. Apparent and real kinetic isotope effects. | Journal of the American Chemical Society 20010227 |
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