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Merck
CN

561509

Benzene-D6

"100%", 99.96 atom % D, contains 0.03 % (v/v) TMS

Synonym(s):

Hexadeuterobenzene

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About This Item

Empirical Formula (Hill Notation):
C6D6
CAS Number:
1076-43-3
Molecular Weight:
84.15
UNSPSC Code:
12142201
NACRES:
NA.21
PubChem Substance ID:
24879953
EC Number:
214-061-8
Beilstein/REAXYS Number:
1905426
MDL number:
MFCD00003010

Key Documents

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Product Name

Benzene-D6, "100%", 99.96 atom % D, contains 0.03 % (v/v) TMS

InChI key

UHOVQNZJYSORNB-MZWXYZOWSA-N

InChI

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

SMILES string

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

isotopic purity

99.96 atom % D

assay

≥99.0%

form

liquid

contains

0.03 % (v/v) TMS

expl. lim.

0.34-6.3 % (lit.)

technique(s)

NMR: suitable

impurities

≤0.0100% water
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

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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.

General description

Benzene-d6 (C6D6) is deuterated benzene that contains 0.03% (v/v) TMS (tetramethylsilane). Its Soret coefficient S(T) has been measured by transient holographic grating technique. Its synthesis,13C NMR, IR and MS spectra have been reported.

Other Notes

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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

Storage Class

3 - Flammable liquids

wgk

WGK 3

flash_point_f

12.2 °F - closed cup

flash_point_c

-11 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

Regulatory Information

危险化学品
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Certificates of Analysis (COA)

Lot/Batch Number
MKCN1109
MKCJ1048
MKCF3462
MKCD1254
MKBT7478V

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Synthesis and Spectral Analysis of Benzene-d6.
Guo YZ, et al.
Advanced Materials Research, 1061-1062, 301-306 (2014)
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)
Structure-property relationships in nematic gold nanoparticles.
Cseh L and Mehl GH.
Journal of Materials Chemistry, 17(4), 311-315 (2007)
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)
Infrared intensities of liquids XXII: Optical and dielectric constants, molar polarizabilities, and integrated intensities of liquid benzene-d6 at 25?C between 5000 and 450 cm-1.
Bertie JE and Keefe CD.
Fresenius Journal of Analytical Chemistry, 362(1), 91-108 (1998)
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