Benzene-d6

Base Information

• Chemical Name: Benzene-d6
• CAS No.: 1076-43-3
• Molecular Formula: C6D6
• Molecular Weight: 84.066
• Hs Code.: 29022000
• European Community (EC) Number: 214-061-8
• DSSTox Substance ID: DTXSID7037769
• Nikkaji Number: J95.385G
• Wikipedia: Deuterated_benzene
• Wikidata: Q1101314
• Mol file: 1076-43-3.mol

Synonyms:Benzene-d6;1076-43-3;Perdeuterobenzene;Hexadeuterobenzene;1,2,3,4,5,6-hexadeuteriobenzene;Benzene D6;hexadeuteriobenzene;(2H6)Benzene;Benzene-1,2,3,4,5,6-d6;C6D6;EINECS 214-061-8;Benzene-d6, 99.6 atom % D;MFCD00003010;Deuterated benzene;Benzene D6 2000 microg/mL in Methanol;Benzene-d6, "100%", 99.96 atom % D;benzol-d6;d6 -benzene;D6-Benzene;[D6]benzene;Benzene (D6);Benzene-D6 >99%;Benzene D6 >99.96%;Benzene-d6, 99 atom % D;DTXSID7037769;CHEBI:193039;(Deuterated benzene);C6-D6;CS-B1393;AKOS015888202;AS-75441;Benzene-d6, 99.6 atom % D, anhydrous;Benzene-D6 >99% (+0.03% TMS);B0840;B3008;Benzene-d6, anhydrous, >=99.6 atom % D;Benzene-D6 >99.5% (+0.03% TMS);F11732;J-001990;Q1101314;Benzene-d6, 100.0 atom % D, >=99.96 atom % D;Benzene-d6, 99.6 atom % D, contains 1 % (v/v) TMS;Benzene-d6, 99.6 atom % D, contains 0.03 % (v/v) TMS;Benzene-d6, "100%", 99.96 atom % D, contains 0.03 % (v/v) TMS

Chemical Property of Benzene-d6

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 101mmHg at 25°C
• Melting Point: 6.8 °C(lit.)
• Refractive Index: n20/D 1.497(lit.)
• Boiling Point: 79.1 °C(lit.)
• Flash Point: 12 °F
• PSA: 0.00000
• Density: 0.950 g/mL at 25 °C(lit.)
• LogP: 1.68660
• Storage Temp.: 2-8°C
• Sensitive.: Moisture Sensitive
• Solubility.: Miscible with most organic solvents.
• Water Solubility.: Slightly Soluble in water.
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 84.0846106671
• Heavy Atom Count: 6
• Complexity: 15.5

Purity/Quality:

98%,99%, ^*data from raw suppliers

Benzene-d6 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,T
• Hazard Codes: F,T
• 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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Aromatic Solvents
• Canonical SMILES: C1=CC=CC=C1
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H]
• Uses: Isotope labelled benzene, an organic compound that is a natural constituent of crude oil and one of the most basic petrochemicals. BENZENE-D6 is a common solvent used in NMR spectroscopy. Benzene-d6 is a solvent used in nuclear magnetic resonance spectroscopy (NMR).

Technology Process of Benzene-d6

There total 43 articles about Benzene-d6 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → benzene-d6 (1076-43-3)

Guidance literature:

With water-d2; [Ru(2,6-bis((di-t-Bu-phosphino)methyl)pyridine)(η²-H2)H2]; In cyclohexane; at 50 ℃; for 72h;

DOI:10.1002/anie.200603677

Reference yield: 88.9%

Hexafluorobenzene (392-56-3) → benzene-d6 (1076-43-3)

Guidance literature:

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

Reference yield: 86.3%

hexabromobenzene (87-82-1) → benzene-d6 (1076-43-3)

Guidance literature:

With sodium borodeuteride; palladium on activated charcoal; deuterium; In tetrahydrofuran; at 25 - 65 ℃; for 24h; under 22502.3 Torr; Pressure; Autoclave;

upstream raw materials:

acetylene-d2

benzene

α-picoline

C₆⁽²⁾H₆⁽¹⁺⁾

Downstream raw materials:

nitrobenzene-d5

bromobenzene-d5

1r,2c,3t,4c,5c,6t-hexachloro-1,2t,3c,4t,5t,6c-hexadeuterio-cyclohexane

Cyclohexane-d12

Refernces

• 1、 Bischof, Steven M.,Hashiguchi, Brian G.,Lokare, Kapil S.,Gunsalus, Niles,Yousufuddin, Mohammed,Periana, Roy A.. "Iridium(iii) catalyzed trifluoroacetoxylation of aromatic hydrocarbons". . p. 35639 - 35648. Retrieved 2014.
• 2、 Bruellmann et al.. "-". . p. 1831. Retrieved 1958.
• 3、 Bischof, Steven M.,Ess, Daniel H.,Meier, Steven K.,Oxgaard, Jonas,Nielsen, Robert J.,Bhalla, Gaurav,Goddard III, William A.,Periana, Roy A.. "Benzene C-H bond activation in carboxylic acids catalyzed by O-donor iridium(III) complexes: An experimental and density functional study". . p. 742 - 756. Retrieved 2010.
• 4、 Clemo,McQuillen. "-". . p. 851,853, 854. Retrieved 1935.
• 5、 Tupitsyn,Zatsepina. "Kinetic isotope effects in hydrogen exchange of aromatic CH bonds in benzene, fluorobenzene, and nitrogen-containing heterocycles with solution of alkali metal amide in liquid ammonia". . p. 1133 - 1143. Retrieved 2001.
• 6、 Hoq, M. Fazlul,Klabunde, Kenneth J.. "Thermally Activated Magnesium Oxide as a Selective Deuteration Catalyst under Mild Conditions". . p. 2114 - 2116. Retrieved 1986.
• 7、 Prechtl, Martin H. G.,Hoelscher, Markus,Ben-David, Yehoshoa,Theyssen, Nils,Loschen, Rebekka,Milstein, David,Leitner, Walter. "H/D exchange at aromatic and heteroaromatic hydrocarbons using D 2O as the deuterium source and ruthenium dihydrogen complexes as the catalyst". . p. 2269 - 2272. Retrieved 2007.
• 8、 Patterson,Lambert. "MOLECULAR MECHANISMS IN THE CYCLOTRIMERIZATION OF ACETYLENE TO BENZENE ON PALLADIUM(III).". . p. 1266 - 1270. Retrieved 1988.
• 9、 Horiuti,Koyano. "-". . p. 601. Retrieved 1935.
• 10、 Fridmann. "-". . p. 1253. Retrieved 1968.