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Home > Nitro Compounds > 99758-79-9
99758-79-9 | Benzene, 2-(1,1-dimethylethyl)-4-methoxy-5-methyl-1,3-dinitro-
CAS No: 99758-79-9 Catalog No: AG003WH8 MDL No:
Product Description
Catalog Number:
AG003WH8
Chemical Name:
Benzene, 2-(1,1-dimethylethyl)-4-methoxy-5-methyl-1,3-dinitro-
CAS Number:
99758-79-9
Molecular Formula:
C12H16N2O5
Molecular Weight:
268.2658
IUPAC Name:
4-tert-butyl-2-methoxy-1-methyl-3,5-dinitrobenzene
InChI:
InChI=1S/C12H16N2O5/c1-7-6-8(13(15)16)9(12(2,3)4)10(14(17)18)11(7)19-5/h6H,1-5H3
InChI Key:
YHFKPMJWBHTUDN-UHFFFAOYSA-N
SMILES:
COc1c(C)cc(c(c1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]
NSC Number:
29877
Properties
Complexity:
355
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
268.106g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
268.269g/mol
Monoisotopic Mass:
268.106g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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