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

Neutral pentacoordinate silicon fluorides derived from amidinate, guanidinate, and triazapentadienate ligands and base-induced disproportionation of Si₂Cl₆ to stable silylenes

10.1021/ic1020548

The study focuses on the synthesis and characterization of pentacoordinate silicon fluorides featuring amidinate, guanidinate, and triazapentadienate ligands. These compounds were prepared through the fluorination of corresponding chlorosilanes with Me3SnF at ambient temperature. The resulting compounds were characterized using NMR spectroscopy and single-crystal X-ray structural analysis, revealing their molecular structures and confirming the pentacoordinate geometry of the silicon atoms. The study also discusses a one-pot method for preparing base-stabilized silylenes from Si2Cl6, which involves the disproportionation of Si2Cl6 induced by a base, leading to the formation of stable silylenes. This method could be significant for generating and trapping silylene intermediates with various bases, potentially expanding the synthesis of novel silicon compounds. Additionally, the research employed Invariom refinement for a more accurate structural model of one of the compounds, showcasing the application of advanced techniques in structural chemistry.

Protonated benzene: A case for structural memory effects?

10.1021/jp0479973

The research investigates the structure of protonated benzene (C6H7+), a central topic in physical organic chemistry, and specifically addresses the hypothesis of a delayed hydrogen ring-walk or any "structural memory effect" within this ion. The study uses photoionization tandem-mass spectrometry of selectively deuterium labeled precursor molecules to probe the structure of protonated benzene, challenging previous findings by Mason and co-workers. The chemicals used in this process include benzene, deuterated benzene (C6D6), and trimethylamine as a strong base for chemical monitoring of H+/D+ transfer reactions. The study concludes that there is no evidence for a delayed hydrogen ring-walk or structural memory effect in C6H7-nDn+ ions, suggesting complete H/D equilibration and rapid hydrogen ring-walk, which contradicts the existence of a face-centered π-complex of benzene as proposed earlier. Instead, the results support the view that protonated benzene corresponds to the σ-complex structure. The research also suggests that previous observations might have been obscured by isobaric impurities, metastable-ion contributions, and artifact signals.

Carbene complexes. XXII. Preparation, properties and structures of the N,N-functionalized bis(amino)carbenemolybdenum(0) carbonyls and

10.1016/0022-328X(93)83012-K

The study presented in the "Journal of Organometallic Chemistry" focuses on the synthesis, properties, and structural analysis of N,N-functionalized bis(amino)carbene molybdenum(0) carbonyl complexes. The researchers prepared the complexes by treating 1,2-bis(y-diphenylphosphinopropylaminojethane) with specific reagents, yielding electron-rich enetetramine ligands. These ligands were then used to form carbenemolybdenum title compounds, which were characterized by various spectroscopic techniques and X-ray crystallography. The study revealed that one of the compounds exhibited a rare example of a metal complex with both carbene- and n*-alkene-ligation. Additionally, the researchers investigated the reactivity of the complexes, including their reactions with 13CO, PEt3, and under thermal conditions, providing insights into the potential of these complexes in catalytic alkene metathesis reactions.