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Home > Nitro Compounds > 99758-61-9
99758-61-9 | Benzene, 1-(1,1-dimethylethyl)-3-ethyl-5-methyl-2,4,6-trinitro-
CAS No: 99758-61-9 Catalog No: AG003X14 MDL No:
Product Description
Catalog Number:
AG003X14
Chemical Name:
Benzene, 1-(1,1-dimethylethyl)-3-ethyl-5-methyl-2,4,6-trinitro-
CAS Number:
99758-61-9
Molecular Formula:
C13H17N3O6
Molecular Weight:
311.2906
IUPAC Name:
1-tert-butyl-3-ethyl-5-methyl-2,4,6-trinitrobenzene
InChI:
InChI=1S/C13H17N3O6/c1-6-8-10(14(17)18)7(2)11(15(19)20)9(13(3,4)5)12(8)16(21)22/h6H2,1-5H3
InChI Key:
YYCXRALCZMSFCB-UHFFFAOYSA-N
SMILES:
CCc1c([N+](=O)[O-])c(C)c(c(c1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]
Properties
Complexity:
458
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
311.112g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
311.294g/mol
Monoisotopic Mass:
311.112g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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