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	5,5°C
Melting point	7 °C; 44 °F; 280 K
Boiling point	79 °C; 174 °F; 352 K
Boiling point	80,1°C
Density	d = 0,95
Density	0.950 g cm−3
vapor pressure	101 hPa (20 °C)
refractive index	1.50
Flash point	−11 °C (12 °F; 262 K)
storage temp.	no restrictions.
solubility	Miscible with most organic solvents.
form	clear liquid
color	Colorless to Almost colorless
Specific Gravity	0.950
Solvent Residual Peak	1H NMR：7.16 ppm (s) 13C NMR：128.06±0.02 ppm (t)
explosive limit	1.4-8.0%(V)
Water Solubility	Slightly Soluble in water.
Sensitive	Moisture Sensitive
BRN	1905426
Henry's Law Constant	1.8×10^-3 mol/(m³Pa) at 25℃, Hiatt (2013)
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

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MSDS

Usage And Synthesis

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