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223042

2,4,6-Tri-tert-butylnitrobenzene

Name: 2,4,6-Tri-<I>tert</I>-butylnitrobenzene
Brand: ALDRICH

99%

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About This Item

Linear Formula:

[(CH₃)₃C]₃C₆H₂NO₂

CAS Number:

4074-25-3

Molecular Weight:

291.43

UNSPSC Code:

12352100

PubChem Substance ID:

24853363

EC Number:

223-789-5

MDL number:

MFCD00008818

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Properties

assay

99%

mp

205-206 °C (lit.)

SMILES string

CC(C)(C)c1cc(c(c(c1)C(C)(C)C)[N+]([O-])=O)C(C)(C)C

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

Description

General description

The nitrogen-15 chemical shift (CS) tensor of 2,4,6-tri-tert-butylnitrobenzene was measured by solid-state NMR experiments.

Storage Class

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

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A solid-state nitrogen-15 NMR and ab initio study of nitrobenzenes.

Glenn H Penner et al.

The Journal of organic chemistry, 68(11), 4258-4264 (2003-05-24)

Insight into the unexpectedly small range of isotropic nitrogen chemical shifts in nitrobenzene derivatives is gained through measurements of the chemical shift (CS) tensor by solid-state NMR experiments and ab initio molecular orbital (MO) and density functional theory (DFT) calculations.