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99758-74-4 | Benzene, 2-bromo-5-(1,1-dimethylethyl)-4-methoxy-1,3-dinitro-
CAS No: 99758-74-4 Catalog No: AG003WHA MDL No:
Product Description
Catalog Number:
AG003WHA
Chemical Name:
Benzene, 2-bromo-5-(1,1-dimethylethyl)-4-methoxy-1,3-dinitro-
CAS Number:
99758-74-4
Molecular Formula:
C11H13BrN2O5
Molecular Weight:
333.1353
IUPAC Name:
4-bromo-1-tert-butyl-2-methoxy-3,5-dinitrobenzene
InChI:
InChI=1S/C11H13BrN2O5/c1-11(2,3)6-5-7(13(15)16)8(12)9(14(17)18)10(6)19-4/h5H,1-4H3
InChI Key:
FOUQEWJFGBDXDX-UHFFFAOYSA-N
SMILES:
COc1c([N+](=O)[O-])c(Br)c(cc1C(C)(C)C)[N+](=O)[O-]
Properties
Complexity:
360
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
332.001g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
333.138g/mol
Monoisotopic Mass:
332.001g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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