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223042

Sigma-Aldrich

2,4,6-Tri-tert-butylnitrobenzene

99%

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About This Item

Linear Formula:
[(CH3)3C]3C6H2NO2
CAS Number:
4074-25-3
Molecular Weight:
291.43
EC Number:
223-789-5
MDL number:
MFCD00008818
UNSPSC Code:
12352100
PubChem Substance ID:
24853363

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

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 Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

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Certificates of Analysis (COA)

Lot/Batch Number
1429955
50414MM
10922CH
03302KV
21109JO

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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.

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