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Sigma-Aldrich

Toluene-d8

anhydrous, 99.6 atom % D

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About This Item

Linear Formula:
C6D5CD3
CAS Number:
2037-26-5
Molecular Weight:
100.19
Beilstein/REAXYS Number:
1909300
EC Number:
218-009-5
MDL number:
MFCD00044638
UNSPSC Code:
12142201
PubChem Substance ID:
24880587
NACRES:
NA.21

grade

anhydrous

Quality Level

100

isotopic purity

99.6 atom % D

assay

≥99.0%

form

liquid

expl. lim.

0.34-6.3 % (lit.)

technique(s)

NMR: suitable

impurities

≤0.001% water
water

refractive index

n20/D 1.494 (lit.)

bp

110 °C (lit.)

mp

-84 °C (lit.)

density

0.943 g/mL at 25 °C (lit.)

mass shift

M+8

SMILES string

[2H]c1c([2H])c([2H])c(c([2H])c1[2H])C([2H])([2H])[2H]

InChI

1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3/i1D3,2D,3D,4D,5D,6D

InChI key

YXFVVABEGXRONW-JGUCLWPXSA-N

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General description

Toluene-d8 is a deuterated NMR solvent. It is an anhydrous solvent, which minimizes any interference from water peaks. It is useful in performing critical air- and moisture-sensitive NMR analysis. Its spin–lattice relaxation time (T 1), viscosity and density have been measured over -35 to 200°C range. The temperature dependent chemical shifts in the proton NMR spectra of α,β-unsaturated ketones in toluene-d8 has been studied.

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signalword

Danger

Hazard Classifications

Aquatic Chronic 3 - Asp. Tox. 1 - Flam. Liq. 2 - Repr. 2 - Skin Irrit. 2 - STOT RE 2 Inhalation - STOT SE 3

target_organs

Central nervous system

Storage Class

3 - Flammable liquids

wgk_germany

WGK 3

flash_point_f

39.2 °F

flash_point_c

4 °C

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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Sigma-Aldrich

175870

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Max Siebert et al.
The Journal of organic chemistry, 85(13), 8553-8562 (2020-06-09)
The acetate-initiated aliphatic isocyanate trimerization to isocyanurate was investigated by state-of-the-art analytical and computational methods. Although the common cyclotrimerization mechanism assumes the consecutive addition of three equivalents of isocyanate to acetate prior to product formation, we found that the underlying
Solvent Effects in Nuclear Magnetic Resonance Spectroscopy. IX. 1 A Variable-Temperature Study of α,β-Unsaturated Ketones in Toluene-d8 Solution.
Ronayne J, et al.
Journal of the American Chemical Society, 88(22), 5288-5292 (1966)
Fourier transform NMR in liquids at high pressure. III. Spin-lattice relaxation in toluene-d8.
Wilbur DJ and Jonas J.
J. Chem. Phys. , 62(7), 2800-2807 (1975)
Freddy H Havaldar et al.
Journal of labelled compounds & radiopharmaceuticals, 58(4), 163-165 (2015-02-19)
A d4 -labeled isotopomer of deferasirox was synthesized as internal standard for use in a LC/mass spectroscopy (MS)/MS method developed for the simultaneous quantitative determination of deferasirox in human serum. d4 -deferasirox was synthesized from d8 -toluene.
Xiaoyong Lu et al.
Molecules (Basel, Switzerland), 19(9), 14292-14303 (2014-09-13)
Gated molecular encapsulations, with baskets of type 1, are postulated to occur by the mechanism in which solvent molecule penetrates the inner space of 1, through one of its apertures, while the residing guest simultaneously departs the cavity. In the
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