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Home > Nitro Compounds > 4074-25-3
4074-25-3 | 1,3,5-Tri-tert-butyl-2-nitrobenzene
CAS No: 4074-25-3 Catalog No: AG003FOF MDL No:MFCD00008818
Product Description
Catalog Number:
AG003FOF
Chemical Name:
1,3,5-Tri-tert-butyl-2-nitrobenzene
CAS Number:
4074-25-3
Molecular Formula:
C18H29NO2
Molecular Weight:
291.4284
MDL Number:
MFCD00008818
IUPAC Name:
1,3,5-tritert-butyl-2-nitrobenzene
InChI:
InChI=1S/C18H29NO2/c1-16(2,3)12-10-13(17(4,5)6)15(19(20)21)14(11-12)18(7,8)9/h10-11H,1-9H3
InChI Key:
IMDZOFHRUMJNQR-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
EC Number:
223-789-5
Properties
Complexity:
352
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
291.22g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
291.435g/mol
Monoisotopic Mass:
291.22g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
45.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.8
Literature
| Title | Journal |
|---|---|
| A solid-state nitrogen-15 NMR and ab initio study of nitrobenzenes. | The Journal of organic chemistry 20030530 |
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