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570680

Sigma-Aldrich

Benzene-D6

anhydrous, ≥99.6 atom % D

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Synonym(s):
Hexadeuterobenzene
Empirical Formula (Hill Notation):
C6D6
CAS Number:
1076-43-3
Molecular Weight:
84.15
Beilstein:
1905426
EC Number:
214-061-8
MDL number:
MFCD00003010
UNSPSC Code:
12142201
PubChem Substance ID:
24880585
NACRES:
NA.11

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

<10 ppm water

refractive index

n20/D 1.497 (lit.)

bp

79.1 °C/760 mmHg (lit.)

mp

6.8 °C (lit.)

density

0.950 g/mL at 25 °C (lit.)

mass shift

M+6

SMILES string

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

InChI

1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,3D,4D,5D,6D

InChI key

UHOVQNZJYSORNB-MZWXYZOWSA-N

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General description

Benzene-d6 (C6D6) is deuterated benzene. 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 Soret coefficient S(T) has been measured by transient holographic grating technique. Its synthesis,13C NMR, IR and MS spectra have been reported.

Application

Benzene-d6 (C6D6) may be used in the following:
  • Synthesis of isotopically labeled samples.
  • As a 1H and 13C-NMR solvent.
  • In the internal calibration of benzene stock solution.

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Signal Word

Danger

Hazard Classifications

Aquatic Chronic 3 - Asp. Tox. 1 - Carc. 1A - Eye Irrit. 2 - Flam. Liq. 2 - Muta. 1B - Skin Irrit. 2 - STOT RE 1

Target Organs

Blood

WGK

WGK 3

Flash Point(F)

closed cup

Flash Point(C)

closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

危险化学品

Certificates of Analysis (COA)

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Surprising Titanium complexes bearing η2-pyrazolato ligands: synthesis, structure, and molecular orbital studies.
Guzei IA, et al.
Journal of the American Chemical Society, 119(14), 3387-3388 (1997)
Structure-property relationships in nematic gold nanoparticles.
Cseh L and Mehl GH.
Journal of Materials Chemistry, 17(4), 311-315 (2007)
Synthesis and Spectral Analysis of Benzene-d6.
Guo YZ, et al.
Advanced Materials Research, 1061-1062, 301-306 (2014)
Xuemin Li et al.
ChemSusChem, 10(14), 2904-2913 (2017-05-17)
Anhydrous alkali sulfide (M
Biomonitoring of benzene and toluene in human blood by headspace-solid-phase microextraction.
Schimming E, et al.
Fresenius Journal of Analytical Chemistry, 363(1), 88-91 (1999)
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