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151815

Sigma-Aldrich

Benzene-D6

99.6 atom % D

Synonym(s):

Hexadeuterobenzene

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About This Item

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:
24849165
NACRES:
NA.11

isotopic purity

99.6 atom % D

Quality Level

100

Assay

≥99% (CP)

form

liquid

expl. lim.

0.34-6.3 % (lit.)

technique(s)

NMR: suitable

impurities

≤0.01% 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

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 a deuterated derivative of benzene. It is a standard purity solvent for NMR (Nuclear Magnetic Resonance) analyses. Its Soret coefficient S(T) has been measured by the transient holographic grating technique. Its first resonance Raman spectrum and infrared absorption intensities (in the range of 5000-450cm-1) have been reported. Benzene-d6 participates in the synthesis of isotopically labeled samples.

Application

Benzene-d6 may be used as a deuterated solvent for the 1H NMR studies of μ-methylene-bis(η5-cyclopentadienylcarbonylcobalt), a bridging methylene complex.

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accessory

Product No.
Description
Pricing

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

Storage Class Code

3 - Flammable liquids

WGK

WGK 3

Flash Point(F)

12.2 °F - closed cup

Flash Point(C)

-11 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

PRTR

Specified Class I Designated Chemical Substances

FSL

Group 4: Flammable liquids
Type 1 petroleums
Hazardous rank II
Water insoluble liquid

ISHL Indicated Name

Substances Subject to be Indicated Names

ISHL Notified Names

Substances Subject to be Notified Names

JAN Code

151815-10X50G-N:
151815-10G-AMP:4548173331676
151815-10X10G:4548173248561
151815-50X10G:4548173106373
151815-10X0.75ML:4548173315706
151815-25G:4548173106359
151815-10X1ML:4548173315713
151815-100G:4548173106335
151815-5G:4548173106380
151815-10G-GL:4548173331683
151815-10G:4548173106342
151815-50G:4548173106366
151815-VAR:
151815-10X100G-N:
151815-10X1G-NA:
151815-BULK:

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Certificates of Analysis (COA)

Lot/Batch Number
MBBC9833
MBBD1309
MKCP7335
MKCP6724
MKCP5249

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Synthesis and Reactions of a Binuclear Cobalt Bridging Methylene (pCH2) Complex. Conversion to p-CH2 Rh/Co and Rh/Rh Complexes and Methylene Transfer to Ethylene Involving Activation by a Second Metal Complex
Theopold.HK and Bergman.GR
Journal of the American Chemical Society, 103, 2489-2491 (1981)
Resonance Raman scattering of benzene and benzene-d6 with 212.8 nm excitation.
Ziegler LD and Hudson B.
J. Chem. Phys. , 74(2), 982-992 (1981)
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)
The conformational distribution in diphenylmethane determined by nuclear magnetic resonance spectroscopy of a sample dissolved in a nematic liquid crystalline solvent.
Celebre G, et al.
J. Chem. Phys., 118(14), 6417-6426 (2003)
G Wittko et al.
The Journal of chemical physics, 123(1), 014506-014506 (2005-07-23)
The Soret coefficients S(T) of the liquids acetone, benzene, benzene-d1, 1,3,5-benzene-d3, benzene-d5, benzene-13C6, benzene-d6, n-hexane, toluene, 1,2,3,4-tetrahydronaphthalene, isobutylbenzene, and 1,6-dibromohexane have been measured in protonated and perdeuterated cyclohexane by a transient holographic grating technique. It has been found that S(T)
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NMR Deuterated Solvent Properties Reference Chart

Use this reference table to find the coupling values and chemical shifts of our NMR (deuterated) solvents. Melting and boiling points, molecular weight, density, and CAS number are also listed.

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