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99758-90-4 | Benzaldehyde, 2-(1,1-dimethylethyl)-4,6-dimethyl-3,5-dinitro-
CAS No: 99758-90-4 Catalog No: AG006AJ9 MDL No:
Product Description
Catalog Number:
AG006AJ9
Chemical Name:
Benzaldehyde, 2-(1,1-dimethylethyl)-4,6-dimethyl-3,5-dinitro-
CAS Number:
99758-90-4
Molecular Formula:
C13H16N2O5
Molecular Weight:
280.2765
IUPAC Name:
2-tert-butyl-4,6-dimethyl-3,5-dinitrobenzaldehyde
InChI:
InChI=1S/C13H16N2O5/c1-7-9(6-16)10(13(3,4)5)12(15(19)20)8(2)11(7)14(17)18/h6H,1-5H3
InChI Key:
OIQPLULURLTVOJ-UHFFFAOYSA-N
SMILES:
O=Cc1c(C)c([N+](=O)[O-])c(c(c1C(C)(C)C)[N+](=O)[O-])C
Properties
Complexity:
407
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.106g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
280.28g/mol
Monoisotopic Mass:
280.106g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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