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Home > Nitro Compounds > 99758-85-7
99758-85-7 | Benzene, 1-(1,1-dimethylethyl)-3,5-diethyl-2,4,6-trinitro-
CAS No: 99758-85-7 Catalog No: AG003W2P MDL No:
Product Description
Catalog Number:
AG003W2P
Chemical Name:
Benzene, 1-(1,1-dimethylethyl)-3,5-diethyl-2,4,6-trinitro-
CAS Number:
99758-85-7
Molecular Formula:
C14H19N3O6
Molecular Weight:
325.3172
IUPAC Name:
1-tert-butyl-3,5-diethyl-2,4,6-trinitrobenzene
InChI:
InChI=1S/C14H19N3O6/c1-6-8-11(15(18)19)9(7-2)13(17(22)23)10(14(3,4)5)12(8)16(20)21/h6-7H2,1-5H3
InChI Key:
QMNBZCPVXSWWCO-UHFFFAOYSA-N
SMILES:
CCc1c([N+](=O)[O-])c(CC)c(c(c1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]
Properties
Complexity:
443
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
325.127g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
325.321g/mol
Monoisotopic Mass:
325.127g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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