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Home > Nitro Compounds > 99758-47-1
99758-47-1 | Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-(1-methylethyl)-3,5-dinitro-
CAS No: 99758-47-1 Catalog No: AG003WHF MDL No:
Product Description
Catalog Number:
AG003WHF
Chemical Name:
Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-(1-methylethyl)-3,5-dinitro-
CAS Number:
99758-47-1
Molecular Formula:
C14H20N2O5
Molecular Weight:
296.3190
IUPAC Name:
1-tert-butyl-2-methoxy-3,5-dinitro-4-propan-2-ylbenzene
InChI:
InChI=1S/C14H20N2O5/c1-8(2)11-10(15(17)18)7-9(14(3,4)5)13(21-6)12(11)16(19)20/h7-8H,1-6H3
InChI Key:
BTLOOUMVTOFICF-UHFFFAOYSA-N
SMILES:
COc1c([N+](=O)[O-])c(C(C)C)c(cc1C(C)(C)C)[N+](=O)[O-]
Properties
Complexity:
394
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
296.137g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
296.323g/mol
Monoisotopic Mass:
296.137g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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