Deuterated benzene

Deuterated benzene (C₆D₆) is an isotopologue of benzene (C₆H₆) in which the hydrogen atom ("H") is replaced with deuterium (heavy hydrogen) isotope ("D"). Deuterated benzene is a common solvent used in NMR spectroscopy.[1]

Deuterated benzene

Kekulé, skeletal formula of deuterated benzene Spacefill model of deuterated benzene
Identifiers
CAS Number	1076-43-3
3D model (JSmol)	Interactive image
Beilstein Reference	1905426
ChemSpider	64671
ECHA InfoCard	100.012.784
EC Number	214-061-8
PubChem CID	71601
UN number	1114
CompTox Dashboard (EPA)	DTXSID7037769
InChI InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,3D,4D,5D,6D Key: UHOVQNZJYSORNB-MZWXYZOWSA-N
SMILES [2H]c1c([2H])c([2H])c([2H])c([2H])c1[2H]
Properties
Chemical formula	C6^2H6
Molar mass	84.1488 g mol^−1
Density	0.950 g cm^−3
Melting point	7 °C; 44 °F; 280 K
Boiling point	79 °C; 174 °F; 352 K
Thermochemistry
Heat capacity (C)	152.46 J K^−1 mol^−1
Hazards
GHS pictograms
GHS Signal word	Danger
GHS hazard statements	H225, H304, H315, H319, H340, H350, H372
GHS precautionary statements	P201, P202, P210, P233, P240, P241, P242, P243, P260, P264, P270, P280, P281, P301+310, P302+352, P303+361+353, P305+351+338, P308+313, P314, P321, P331, P332+313, P337+313, P362, P370+378
NFPA 704 (fire diamond)	3 2 0
Flash point	−11 °C (12 °F; 262 K)
Related compounds
Related compounds	Benzene
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa).
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Infobox references

References

1. Fulmer, Gregory R.; Miller, Alexander J. M.; Sherden, Nathaniel H.; Gottlieb, Hugo E.; Nudelman, Abraham; Stoltz, Brian M.; Bercaw, John E.; Goldberg, Karen I. (2010). "NMR Chemical Shifts of Trace Impurities: Common Laboratory Solvents, Organics, and Gases in Deuterated Solvents Relevant to the Organometallic Chemist" (PDF). Organometallics. 29 (9): 2176–2179. doi:10.1021/om100106e.