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99758-81-3 | Benzaldehyde, 2-(1,1-dimethylethyl)-4-methoxy-3,5-dinitro-
CAS No: 99758-81-3 Catalog No: AG003WH7 MDL No:
Product Description
Catalog Number:
AG003WH7
Chemical Name:
Benzaldehyde, 2-(1,1-dimethylethyl)-4-methoxy-3,5-dinitro-
CAS Number:
99758-81-3
Molecular Formula:
C12H14N2O6
Molecular Weight:
282.2494
IUPAC Name:
2-tert-butyl-4-methoxy-3,5-dinitrobenzaldehyde
InChI:
InChI=1S/C12H14N2O6/c1-12(2,3)9-7(6-15)5-8(13(16)17)11(20-4)10(9)14(18)19/h5-6H,1-4H3
InChI Key:
KBGHHGBOKIJJRX-UHFFFAOYSA-N
SMILES:
COc1c(cc(c(c1[N+](=O)[O-])C(C)(C)C)C=O)[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:
282.085g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
282.252g/mol
Monoisotopic Mass:
282.085g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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