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Name	Benzene-1,2,3,4,5,6-d6	EINECS	214-061-8
CAS No.	1076-43-3	Density	0.950 g/mL at 25 °C(lit.)
PSA	0.00000	LogP	1.68660
Solubility	Slightly Soluble in water.	Melting Point	6.8 °C(lit.)
Formula	C₆D₆	Boiling Point	79.1 °C(lit.)
Molecular Weight	84.066	Flash Point	12 °F
Transport Information	UN 1114	Appearance	clear colorless liquid
Safety	53-45-36/37	Risk Codes	45-46-11-36/38-48/23/24/25-65-39/23/24/25
Molecular Structure		Hazard Symbols	F,T
Synonyms	Benzene-d6(8CI,9CI);Hexadeuteriobenzene;Hexadeuterobenzene;Perdeuterated benzene;Perdeuteriobenzene;Perdeuterobenzene;	Article Data	56

Benzene-1,2,3,4,5,6-d6 Synthetic route

: 71-43-2
benzene

: 1076-43-3
benzene-d6

Conditions

Conditions	Yield
With water-d2; [Ru(2,6-bis((di-t-Bu-phosphino)methyl)pyridine)(η2-H2)H2] In cyclohexane at 50℃; for 72h;	100%
With CD5(1+) In gas at 57.9℃; Rate constant; experiment conditions: NBS pulsed ion cyclotron resonance;
With C(2)H3CN(2)H(1+) In gas at 57.9℃; Rate constant; Mechanism; Thermodynamic data; experiment conditions: NBS pulsed ion cyclotron resonance; probability of a reactive H/D exchange encounter for the deuteronated ion as a function of the Gibbs free-energy change of the (endoergic) deuteron transfer reaction; further reagents;

: 392-56-3
Hexafluorobenzene

: 1076-43-3
benzene-d6

Conditions

Conditions	Yield
With lithium aluminium deuteride; palladium on activated charcoal; deuterium In tetrahydrofuran at 25 - 70℃; under 15001.5 Torr; for 24h; Autoclave;	88.9%

: 87-82-1
hexabromobenzene

: 1076-43-3
benzene-d6

Conditions

Conditions	Yield
With sodium borodeuteride; palladium on activated charcoal; deuterium In tetrahydrofuran at 25 - 65℃; under 22502.3 Torr; for 24h; Pressure; Autoclave;	86.3%
With water-d2; sodium sulfite In acetonitrile Inert atmosphere; Photolysis;	71 %Chromat.

: 118-74-1
hexachlorobenzene

: 1076-43-3
benzene-d6

Conditions

Conditions	Yield
With lithium aluminium deuteride; palladium on activated charcoal; deuterium In diethyl ether at 25 - 50℃; under 22502.3 Torr; for 24h; Pressure; Autoclave;	83.7%

: 1070-74-2
acetylene-d2

: 2210-34-6
acetylene-d1

: 74-86-2
acetylene

A: 1120-89-4
benzene-d1

B: 1076-43-3
benzene-d6

C: 13657-09-5
benzene-d5

D: 71-43-2
benzene

E C6H4D2, C6H3D3, C6H2D4: C6H4D2, C6H3D3, C6H2D4

Conditions

Conditions	Yield
With palladium Product distribution; Mechanism;	A 3.1% B 9.8% C 3.9% D 11% E n/a

...Expand

: 1070-74-2
acetylene-d2

: 1076-43-3
benzene-d6

Conditions

Conditions	Yield
Leiten ueber einen mit Diboran(6) vorbehandelten Siliciumoxid-Aluminiumoxid-Katalysator;
With nitrogen at 650℃; Leiten ueber Tellur auf Tonscherben;

: 1070-74-2
acetylene-d2

A: 1076-43-3
benzene-d6

B: 2037-26-5
(2)H8-toluene

Conditions

Conditions	Yield
With pyrographite at 650℃; Polymerisation;

: 1070-74-2
acetylene-d2

A: 1076-43-3
benzene-d6

B: 1146-65-2
naphthalene-d8

Conditions

Conditions	Yield
With tellane upon fired clay fragments; nitrogen at 650℃;

: 109-06-8
α-picoline

: 38091-14-4
C6(2)H6(1+)

A: 1076-43-3
benzene-d6

B: 109-06-8
2-Methyl-pyridine

Conditions

Conditions	Yield
In gas at 26.9℃; Kinetics; Rate constant;

: 63429-69-6
Hexalithiobenzene

: 1076-43-3
benzene-d6

Conditions

Conditions	Yield
With water-d2

Benzene-1,2,3,4,5,6-d6 Specification

The Benzene-1,2,3,4,5,6-d6, with the CAS registry number 1076-43-3, is also known as Hexadeuterobenzene. It belongs to the product categories of Analytical Chemistry; Deuterated Compounds for NMR; NMR Spectrometry; 600 Series Wastewater Methods; EPA; Method 624. Its EINECS number is 214-061-8. This chemical's molecular formula is C₆D₆ and molecular weight is 84.15. What's more, its IUPAC name is 1,2,3,4,5,6-hexadeuteriobenzene. It is a common solvent used in NMR spectroscopy. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. What's more, it should be protected from strong oxides.

Physical properties of Benzene-1,2,3,4,5,6-d6 are: (1)XLogP3: 2.1; (2)H-Bond Donor: 0; (3)H-Bond Acceptor: 0; (4)Rotatable Bond Count: 0; (5)Heavy Atom Count: 6; (6)Complexity: 15.5; (7)Isotope Atom Count: 6; (8)Covalently-Bonded Unit Count: 1; (9)Feature 3D Ring Count: 1; (10)Effective Rotor Count: 0; (11)Conformer Sampling RMSD: 0.4; (12)CID Conformer Count: 1.

Uses of Benzene-1,2,3,4,5,6-d6: it can be used to produce bromo-pentadeuterio-benzene at the ambient temperature. It will need reagent Br₂. The yield is about 75%.

When you are using this chemical, please be cautious about it as the following:
It is highly flammable. It is irritating to eyes and skin. It may cause cancer and heritable genetic damage. It is toxic as it has the danger of serious damage to health by prolonged exposure through inhalation, in contact with skin and if swallowe. It is toxic as it has the danger of very serious irreversible effects through inhalation, in contact with skin and if swallowed. It is harmful as it may cause lung damage if swallowed. It should be avoided exposure - obtain special instructions before use. When using it, you need wear suitable protective clothing and gloves. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=CC=C1
(2)Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H]
(3)InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,3D,4D,5D,6D
(4)InChIKey: UHOVQNZJYSORNB-MZWXYZOWSA-N

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