ChemicalBook Product Catalog Chemical Reagents Deuterated Reagents Benzene-D6

Benzene-D6

Product NameBenzene-D6
CAS1076-43-3
MFC6D6
MW84.15
EINECS214-061-8
MOL File1076-43-3.mol

Chemical Properties

Melting point	6.8 °C(lit.)
Melting point	5,5°C
Boiling point	80,1°C
Boiling point	79.1 °C(lit.)
Density	0.950 g/mL at 25 °C(lit.)
Density	d = 0,95
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
Specific Gravity	0.950
color	Colorless
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.
InChI	1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,3D,4D,5D,6D
InChIKey	UHOVQNZJYSORNB-MZWXYZOWSA-N
SMILES	[2H]c1c([2H])c([2H])c([2H])c([2H])c1[2H]
CAS DataBase Reference	1076-43-3(CAS DataBase Reference)
EPA Substance Registry System	Benzene-d6 (1076-43-3)

Safety Information

Hazard Codes	F,T
Risk Statements	45-46-11-36/38-48/23/24/25-65-39/23/24/25-23/24/25-48/23/24
Safety Statements	53-45-36/37
RIDADR	UN 1114 3/PG 2
WGK Germany	3
F	10-21
Autoignition Temperature	555 °C
TSCA	TSCA listed
HazardClass	3
PackingGroup	II
HS Code	29022000
Storage Class	3 - Flammable liquids
Hazard Classifications	Aquatic Chronic 3 Asp. Tox. 1 Carc. 1A Eye Irrit. 2 Flam. Liq. 2 Muta. 1B Skin Irrit. 2 STOT RE 1
Toxicity	LD50 orally in Rabbit: 930 mg/kg LD50 dermal Rabbit > 8260 mg/kg

MSDS

Provider	Language
SigmaAldrich	English
ALFA	English

Usage And Synthesis

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.

Uses

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

Uses

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.

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.]

Benzene-D6

Chemical Properties

Safety Information

MSDS

Usage And Synthesis

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