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99758-94-8 | Benzene, 1-bromo-2-(1,1-dimethylethyl)-4,6-dimethyl-3,5-dinitro-
CAS No: 99758-94-8 Catalog No: AG003W2O MDL No:
Product Description
Catalog Number:
AG003W2O
Chemical Name:
Benzene, 1-bromo-2-(1,1-dimethylethyl)-4,6-dimethyl-3,5-dinitro-
CAS Number:
99758-94-8
Molecular Formula:
C12H15BrN2O4
Molecular Weight:
331.1625
IUPAC Name:
1-bromo-2-tert-butyl-4,6-dimethyl-3,5-dinitrobenzene
InChI:
InChI=1S/C12H15BrN2O4/c1-6-9(13)8(12(3,4)5)11(15(18)19)7(2)10(6)14(16)17/h1-5H3
InChI Key:
GHDFIFRSURUDAM-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1c(C)c([N+](=O)[O-])c(c(c1C(C)(C)C)Br)C
Properties
Complexity:
371
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
330.022g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
331.166g/mol
Monoisotopic Mass:
330.022g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
91.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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