Benzene-D6

Synonym(s):Benzene-D6;Hexadeuterobenzene

CAS NO.：1076-43-3
Empirical Formula: C6D6
Molecular Weight: 84.15
MDL number: MFCD00003010
EINECS: 214-061-8
SAFETY DATA SHEET (SDS)
Update Date: 2026-04-21 10:31:43

What is Benzene-D6 ?

Chemical properties

Benzene-d6 is a flammable, viscous organic solvent with the formula C6D6. It is used to dissolve a wide range of compounds and has a density of 0.87 g/cm3 (20 oC).The 1H-NMR spectrum of deuterated benzene comprises of a singlet at 7.16 ppm (vs. TMS). The 13C-NMR spectrum consists of a triplet of equal intensity at 128.39 ppm (vs. TMS). The water resonance is at 0.5 ppm. Benzene-d6 is slightly hygroscopic and thus some care should be taken to minimize contact of the solvent with atmospheric water.

The Uses of Benzene-D6

BENZENE-D6 is a common solvent used in NMR spectroscopy.

The Uses of Benzene-D6

Isotope labelled benzene, an organic compound that is a natural constituent of crude oil and one of the most basic petrochemicals.

The Uses of Benzene-D6

Benzene-d6 is a solvent used in nuclear magnetic resonance spectroscopy (NMR).

Definition

ChEBI: Benzene-d6 is a deuterated compound, a member of benzenes, an aromatic annulene and a volatile organic compound.

What are the applications of Application

Isotope labelled benzene, an organic compound that is a natural constituent of crude oil and one of the most basic petrochemicals.

General Description

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

Purification Methods

Hexadeuteriobenzene of 99.5% purity is refluxed over and distilled from CaH2 onto Linde type 5A sieves under N2. [Beilstein 5 III 518, 5 IV 630.]

Properties of Benzene-D6

Melting point:	6.8 °C(lit.)
Boiling point:	79.1 °C(lit.)
Density	0.950 g/mL at 25 °C(lit.)
vapor pressure	101 hPa (20 °C)
refractive index	n20/D 1.497(lit.)
Flash point:	12 °F
storage temp.	no restrictions.
solubility	Miscible with most organic solvents.
form	Liquid
color	Colorless
Specific Gravity	0.950
explosive limit	1.4-8.0%(V)
Water Solubility	Slightly Soluble in water.
Sensitive	Moisture Sensitive
BRN	1905426
Exposure limits	ACGIH: TWA 0.5 ppm; STEL 2.5 ppm (Skin) OSHA: Ceiling 25 ppm; TWA 10 ppm; TWA 1 ppm; STEL 5 ppm NIOSH: IDLH 500 ppm; TWA 0.1 ppm; STEL 1 ppm
Stability:	Stable. Incompatible with oxidizing agents, acids, bases, halogens, metal salts. Protect from moisture. Highly flammable.
CAS DataBase Reference	1076-43-3(CAS DataBase Reference)
EPA Substance Registry System	Benzene-d6 (1076-43-3)

Safety information for Benzene-D6

Signal word	Danger
Pictogram(s)	Flame Flammables GHS02 Exclamation Mark Irritant GHS07 Health Hazard GHS08
GHS Hazard Statements	H225:Flammable liquids H304:Aspiration hazard H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H340:Germ cell mutagenicity H350:Carcinogenicity H372:Specific target organ toxicity, repeated exposure H412:Hazardous to the aquatic environment, long-term hazard
Precautionary Statement Codes	P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P273:Avoid release to the environment. P331:Do NOT induce vomiting. P301+P310:IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.