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

Name
BENZENE-D6
EINECS 214-061-8
CAS No. 1076-43-3
Article Data56
CAS DataBase
Density 0.950 g/mL at 25 °C(lit.)
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;
PSA 0.00000
LogP 1.68660

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;

...Expand

: 63429-69-6
Hexalithiobenzene

: 1076-43-3
benzene-d6

Conditions

Conditions	Yield
With water-d2

: C6(2)H6*C4H4N2

A: 290-37-9
1,4-pyrazine

B: 1076-43-3
benzene-d6

Conditions

Conditions	Yield
In acetic acid at 34.9℃; Equilibrium constant;

: C6(2)H6*C4H4N2

A: 289-80-5
1,2-diazine

B: 1076-43-3
benzene-d6

Conditions

Conditions	Yield
In tetrachloromethane at 34.9℃; Equilibrium constant;

: C6(2)H6*C4H4N2

A: 289-95-2
PYRIMIDINE

B: 1076-43-3
benzene-d6

Conditions

Conditions	Yield
In tetrachloromethane at 34.9℃; Equilibrium constant;

: C6(2)H6*C5H6N2

A: 2036-41-1
5-methylpyrimidine

B: 1076-43-3
benzene-d6

Conditions

Conditions	Yield
In tetrachloromethane at 34.9℃; Equilibrium constant;

: C6(2)H6*C4H2Cl2N2

A: 1193-21-1
4,6-dichloropyrimidine

B: 1076-43-3
benzene-d6

Conditions

Conditions	Yield
In tetrachloromethane at 34.9℃; Equilibrium constant;

: C12(2)H12

: 1076-43-3
benzene-d6

Conditions

Conditions	Yield
With 2,4,6-tri-(p-methoxyphenyl) pyrylium tetrafluoroborate Mechanism; Irradiation; isotope effect;

: 71-43-2
benzene

D2O: D2O

: 1076-43-3
benzene-d6

Conditions

Conditions	Yield
at 200℃; Leiten ueber Nickel-Kieselgur;

: 71-43-2
benzene

D2SO4: D2SO4

: 1076-43-3
benzene-d6

: 71-43-2
benzene

D2SO4: D2SO4

D2O: D2O

: 1076-43-3
benzene-d6

...Expand

: 7446-70-0
aluminium trichloride

: 71-43-2
benzene

DCl: DCl

: 1076-43-3
benzene-d6

...Expand

: 71-43-2
benzene

D2O: D2O

platinum: platinum

: 1076-43-3
benzene-d6

Conditions

Conditions	Yield
Wechselstrom;

...Expand

: 71-43-2
benzene

A: 1120-89-4
benzene-d1

B: 1076-43-3
benzene-d6

C: 6-deuterio-cyclohexa-1->5-dienyl

D: 13657-09-5
benzene-d5

E: 55449-47-3
cyclohexadiene-d6

F: 26005-40-3
-1,3-Cyclohexadien

G benzene-d2, benzene-d3, benzene-d4, cyclohexene-d4, 1,4-dimethylcyclohexane: benzene-d2, benzene-d3, benzene-d4, cyclohexene-d4, 1,4-dimethylcyclohexane

Conditions

Conditions	Yield
With D; platinum on activated charcoal at -153.1 - 26.9℃; also (1,4)-dimethylcyclohexane;

...Expand

: 1070-74-2
acetylene-d2

nitrogen: nitrogen

tellane: tellane

: 1076-43-3
benzene-d6

Conditions

Conditions	Yield
at 650℃;

...Expand

: 1070-74-2
acetylene-d2

nitrogen: nitrogen

tellane: tellane

A: 1076-43-3
benzene-d6

B octadeuteronaphthalene: octadeuteronaphthalene

C octadeuterotoluene(?): octadeuterotoluene(?)

D octadeuteroindene: octadeuteroindene

Conditions

Conditions	Yield
at 650℃; Produkt: Decadeuterofluoren, Decadeuteropyren;

...Expand

benzene-D2O mixture: benzene-D2O mixture

: 1076-43-3
benzene-d6

Conditions

Conditions	Yield
at 200℃; Leiten ueber Nickel-Kieselgur;

calcium salt of/the/ mellitic acid: calcium salt of/the/ mellitic acid

: 1076-43-3
benzene-d6

Conditions

Conditions	Yield
With Ca(OD)2

: 1603-55-0
cyclohexene-d10

A: 1076-43-3
benzene-d6

B (2)H2: (2)H2

Conditions

Conditions	Yield
platinum Heating; thermal desorption and decomposition;

: 1603-55-0
cyclohexene-d10

A: 1076-43-3
benzene-d6

B H(2)H: H(2)H

Conditions

Conditions	Yield
With C3H9P; platinum Heating; thermal desorption and decomposition;

: 55250-71-0
C6(2)H5(3)H

: 1076-43-3
benzene-d6

Conditions

Conditions	Yield
With ammonia-d3; potassium amide Kinetics; Further Variations:; Reagents;

: 1076-43-3
benzene-d6

: 270585-91-6
1,4-dimethyl-2,3,5,6-tetrakis-trimethylsilanyl-1,4-disila-bicyclo[2.2.0]hexa-2,5-diene

: C42H84(2)H6Si12

Conditions

Conditions	Yield
Cycloaddition; Photolysis;	100%

: 19624-22-7
pentaborane(9)

: 1076-43-3
benzene-d6

: 63643-91-4
B5H8(2)H

Conditions

Conditions	Yield
With aluminium trichloride In benzene-d6 AlCl3 was placed into a vessel, B5H9 and C6D6 were added in vac., mixt.was warmed to room temp. and standed for 1 day; distillation at -78°C to -196°C;	100%
aluminium trichloride In benzene-d6 B5H9 and C6D6 was condenced into reactor with AlCl3 at -196°C; warming to room temp.; standing for 1 d; distn. of the contents of vessel in vac. line through a -78°C trap into a -196°C trap; repeating of procedure until product in -196°C trap was confirmed free of C6D6 by IR;

: 214192-17-3
(((CH3)2PCH2)2)Pt(C6H5)(O2CCF3)

: 1076-43-3
benzene-d6

: (((CH3)2PCH2)2)Pt(C6D5)(O2CCF3)

Conditions

Conditions	Yield
In benzene-d6 N2-atmosphere; 125°C (1 h);	100%

: 60-29-7
diethyl ether

: bis[bis(pentamethylcyclopentadienyl)(μ-hydride)yttrium]

: 1076-43-3
benzene-d6

A: 165269-59-0
((CH3)5C5)2Y(OC2H5)

B: ((CH3)5C5)2Y(D)((C2H5)2O)

Conditions

Conditions	Yield
In diethyl ether; benzene-d6 byproducts: ethane; N2-atmosphere; room temp. (20 min);	A 100% B n/a

...Expand

: 1076-43-3
benzene-d6

: Re2(CO)8(μ-C6H5)(μ-H)

: C14(2)H6O8Re2

Conditions

Conditions	Yield
at 60℃; for 11h; Temperature; Inert atmosphere;	100%

: 1076-43-3
benzene-d6

: C46H88Al2Si8

: C46H82(2)H6Al2Si8

Conditions

Conditions	Yield
at 20℃;	100%

: 1076-43-3
benzene-d6

: 960-71-4
triphenylborane

: [Me2NNF6]Cu-OtBu

A: 92-52-4
biphenyl

B: C27H19(2)H6CuF6N2

Conditions

Conditions	Yield
for 0.25h;	A 100% B 100%

...Expand

: 1076-43-3
benzene-d6

: C19H36ClIrN2Si

: C19H35(2)HClIrN2Si

Conditions

Conditions	Yield
at 20℃; for 1h; Sealed tube;	100%

: 1076-43-3
benzene-d6

: C26H46ClIrN4Si*0.5C7H8

: Ir(LutSiNN)(D)(DMAP)Cl

Conditions

Conditions	Yield
at 20℃; for 18h; Temperature; Sealed tube;	100%

: 19624-22-7
pentaborane(9)

: 1076-43-3
benzene-d6

: 94706-80-6
B5H4(2)H5

Conditions

Conditions	Yield
In benzene-d6 B5H9 and C6D6 were placed in tube, it was heated at 60°C for 2 weeks; distillation at -78°C to -196°C;	99.5%

: 1076-43-3
benzene-d6

: 100-44-7
benzyl chloride

: 103730-93-4
1-benzylbenzene-2,3,4,5,6-d5

Conditions

Conditions	Yield
With triethylsilane at 70℃; for 72h; Catalytic behavior; Time; Temperature; Reagent/catalyst;	99%
With tin(IV) chloride ice-cooling;

: 158202-89-2
[((C6H11O)2P)2CH2CH2]PtH[CH2C(CH3)3]

: 1076-43-3
benzene-d6

A: [(((C6H11O)2P)2CH2CH2)Pt]2

: [((C6H11O)2P)2CH2CH2]Pt(2)H[C6(2)H5]

Conditions

Conditions	Yield
In cyclohexane byproducts: neopentane; under Ar; a soln. of the Pt-complex and C6D6 in cyclohexane is sealed in an NMR tube while frozen under vac.; react. occurred within 30 min at 60°C to give an orange soln.; not isolated, react. monitored by 31P-NMR spect.;	A n/a B 99%

...Expand

: ((C5(CH3)5)2Sm)2(C6H4)

: 1076-43-3
benzene-d6

: (C5(CH3)5)2SmC6(2)H5

Conditions

Conditions	Yield
In benzene-d6 0.25 h, 50°C; not sepd., detected by NMR spectra;	99%

: 474407-24-4, 474461-59-1
cis,trans-Os(hydrido)2(NO)(P(iPr)3)2(CH2C(CH3)N(CH(CH3)2))

: 1076-43-3
benzene-d6

: cis,trans-Os(hydrido)((2)H)(NO)(P(iPr)3)2(C6((2)H)5)

Conditions

Conditions	Yield
In benzene-d6 byproducts: ((CH3)2CH)2NH, (CH3)2CHNC(CH3)2, P(CH(CH3)2)3; under Ar; 60°C, 14 h;	99%

: H[CB11HMe5Br6]

: 1076-43-3
benzene-d6

: [H(benzene-d6)][CB11HMe5Br6]

Conditions

Conditions	Yield
In benzene-d6 Schlenkware or glovebox; benzene-d6 was added to solid carborane acid; mixt. was stirred for few min; solvent removed (vac.);	99%

: 531490-86-5
[Ir(2,6-bis(di-tert-butylphosphinomethylene)pyridine)(cyclooctene)][PF6]

: 1076-43-3
benzene-d6

: [Ir(2,6-bis(di-tert-butylphosphinomethylene)pyridine)(D)(C6D5)][PF6]

Conditions

Conditions	Yield
In benzene-d6 under N2 atm. soln. Ir complex in benzene-d6 was heated at 60°C for 1 h; solvent was evapd., residue was washed with pentane and dried in vacuo overnight;	99%

: [((CH3)5C5)Co]2(C6H6)

: 1076-43-3
benzene-d6

: 163277-20-1
[((CH3)5C5)Co]2(C6D6)

Conditions

Conditions	Yield
In benzene-d6 sealed NMR tube, 0°C (1 week);	99%
In benzene-d6 sealed NMR tube, room temp. (2 d);	99%

: [(Ph2B(pyrazolyl)2)Pt(Me)2][NBu4]

: 1076-43-3
benzene-d6

: [(Ph2B(pyrazolyl)2)Pt(C6D5)2][NBu4]

Conditions

Conditions	Yield
With [H(O(C2H5)2)2][B(C6H3(CF3)2)4] In not given (absence of H2O and O2);	99%
With [HN(CH(CH3)2)2C2H5][B(C6H5)4] In benzene-d6 byproducts: CH4; (absence of H2O and O2); complexes stirred in benzene-d6 for 30 min to 48 h; filtered, pptd. for 1 h, collected, washed (petroleum ether, C6H6), dried (vac.); elem. anal.;	40%
With B(C6F5)3 In not given (absence of H2O and O2);

: (N-[2-P(CHMe2)2-4-methylphenyl]2(1-))Ti=CH(t)Bu(CH2(t)Bu)

: 1076-43-3
benzene-d6

: 871558-39-3
[N(2-(P(CHMe2)2-4-methylphenyl)2(1-)](Ti=CDBu-t)(C6D5)

Conditions

Conditions	Yield
In benzene-d6 Kinetics; at 27°C;	99%
In benzene-d6 Kinetics; monitoring by NMR spectroscopy;

: (N-[2-P(CHMe2)2-4-methylphenyl]2(1-))Ti=CHSiMe3(CH2SiMe3)

: 1076-43-3
benzene-d6

: 871558-40-6
(N-[2-P(CHMe2)2-4-methylphenyl]2(1-))Ti=CDSiMe3(C6D5)

Conditions

Conditions	Yield
In benzene-d6 thermolysis in C6D6 at 88°C for 12 h;	99%

: 249643-82-1
(kappa.3-N,N',N''-hydrotris(3,5-dimethylpyrazolyl)borate)Rh(PMe3)(H)2

: 1076-43-3
benzene-d6

: [Rh(tris(3,5-dimethylpyrazolyl)borate)D(C6D5)(PMe3)]

Conditions

Conditions	Yield
In benzene-d6 byproducts: H2; Irradiation (UV/VIS); photolysis of C6D6-soln. of complex with light from a Hg/Xe lamp (λ = 304 nm);	99%

: 1076-43-3
benzene-d6

: CpFe(P(OMe)3)2Bpin

: 4,4,5,5-tetramethyl-2-d5-phenyl[1,3,2]dioxaborolane

Conditions

Conditions	Yield
With Hexamethylbenzene In neat (no solvent) for 1h; Inert atmosphere; Photolysis;	99%

: 56-23-5
tetrachloromethane

: 1076-43-3
benzene-d6

: 35782-14-0
bis-pentadeuteriophenyl-methane

Conditions

Conditions	Yield
With triethylsilane at 70℃; for 72h; Catalytic behavior;	99%

: 67-66-3
chloroform

: 1076-43-3
benzene-d6

: 35782-14-0
bis-pentadeuteriophenyl-methane

Conditions

Conditions	Yield
With triethylsilane at 70℃; for 72h; Catalytic behavior; Time;	99%

: 75-09-2
dichloromethane

: 1076-43-3
benzene-d6

: 35782-14-0
bis-pentadeuteriophenyl-methane

Conditions

Conditions	Yield
With triethylsilane at 70℃; for 72h; Catalytic behavior; Time; Temperature; Reagent/catalyst;	99%

: 1076-43-3
benzene-d6

: 62037-86-9
4-(fluoromethyl)-α,α,α-trifluorotoluene

: 1-(4-(trifluoromethyl)benzyl)benzene-2,3,4,5,6-d5

Conditions

Conditions	Yield
With bis(pentafluorophenyl)borohydride In dichloromethane at 25℃; for 0.0833333h; Temperature; Friedel-Crafts Alkylation; Inert atmosphere; Glovebox;	99%

: 1076-43-3
benzene-d6

: 75-36-5
acetyl chloride

: 28077-64-7
acetophenone-d5

Conditions

Conditions	Yield
With carbon disulfide; aluminum (III) chloride at 0 - 50℃; for 8h; Inert atmosphere;	98%
With aluminum (III) chloride In carbon disulfide at 0 - 50℃; for 3.5h; Inert atmosphere;	87%
With carbon disulfide; aluminum (III) chloride at 50℃; for 8h; Inert atmosphere;	87%

: 120-89-8
parabanic acid

: 1076-43-3
benzene-d6

: 65854-97-9
[(2)H10]phenytoin

Conditions

Conditions	Yield
With DOTf at 100℃; for 2h;	97%

: 102-54-5
ferrocene

: 1076-43-3
benzene-d6

: ferrocene-d10

Conditions

Conditions	Yield
((CH3)5C5)(P(CH3)3)IrH(ClCH2Cl)(1+) In dichloromethane-d2 at -30°C for 600 min;	97%
1,2-bis(dimethylphosphino)ethane(η-cyclopentadienyl)trihydridomolybdenum In benzene-d6 Irradiation (UV/VIS); for 12; monitored by (1)H-NMR spectroscopy;
(η5-C5Me5)(PMe3)2Ru(H) at 120°C, 22h; detn. by MS;
1,2-bis(dimethylphosphino)ethane(η-cyclopentadienyl)trihydridomolybdenum In benzene-d6 Irradiation (UV/VIS); sealed NMR sample contg. ca. 10 mg of CpMo(Me2PCH2CH2PMe2)H3 and 20-80 mg of Cp2Fe dissolved in C6D6 (0.7 ml) irradiated using 100-W medium-pressure Hg lamp for 6 h; monitored by NMR;
[(C5Me5)Rh(vinyltrimethylsilane)2] In benzene-d6 inert atmosphere; 5 h, 110°C; reaction followed by (1)H-NMR spectroscopy;

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

Product Name

BENZENE-D6

Synthetic route

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

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