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Merck

569542

Sigma-Aldrich

Toluene-d8

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About This Item

Fórmula lineal:
C6D5CD3
Número de CAS:
Peso molecular:
100.19
Beilstein/REAXYS Number:
1909300
EC Number:
MDL number:
UNSPSC Code:
12142201
PubChem Substance ID:

isotopic purity

99.55 atom % D (minimum)

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 useful in NMR-based research and analyses. 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.

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 - closed cup

flash_point_c

4 °C - closed cup


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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
Didier G Diomande et al.
Analytical chemistry, 87(13), 6600-6606 (2015-06-13)
The natural xanthines caffeine, theobromine, and theophylline are of major commercial importance as flavor constituents in coffee, cocoa, tea, and a number of other beverages. However, their exploitation for authenticity, a requirement in these commodities that have a large origin-based

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