1120-89-4

Basic information

• Product Name: BENZENE-D1
• Synonyms: BENZENE D;BENZENE-D1;DEUTERO BENZENE;[2H]benzene;BENZENE-D, 98+%;BENZENE-D 98 PLUS %;Benzene,Deuterobenzene;Benzene-D >98.0 Atom % D
• CAS NO: 1120-89-4
• Molecular Formula: C₆H₆
• Molecular Weight: 79.12
• EINECS: 214-321-0
• Product Categories: Alphabetical Listings;B;Stable Isotopes
• Mol File: 1120-89-4.mol
• Article Data: 45

Chemical Properties

• Melting Point: 5.5 °C(lit.)
• Boiling Point: 80 °C(lit.)
• Flash Point: 12 °F
• Appearance: /
• Density: 0.885 g/mL at 25 °C
• Vapor Pressure: 101mmHg at 25°C
• Refractive Index: n20/D 1.498(lit.)
• CAS DataBase Reference: BENZENE-D1(CAS DataBase Reference)
• NIST Chemistry Reference: BENZENE-D1(1120-89-4)
• EPA Substance Registry System: BENZENE-D1(1120-89-4)

Safety Data

• Hazard Codes: F,T
• Statements: 45-46-11-36/38-48/23/24/25-65
• Safety Statements: 53-45
• RIDADR: UN 1114 3/PG 2
• WGK Germany: 3
• Hazardous Substances Data: 1120-89-4(Hazardous Substances Data)

Usage

General Description

Benzene-d1, also known as deuterobenzene, is a chemical compound that is structurally similar to benzene but contains a deuterium isotope in place of a hydrogen atom. It is used as a solvent in various chemical reactions and as a precursor for the synthesis of other organic compounds. The deuterium substitution makes benzene-d1 useful for certain research and analytical applications, particularly in nuclear magnetic resonance (NMR) spectroscopy, where the presence of deuterium can provide valuable information about molecular structure and dynamics. Like benzene, benzene-d1 is flammable and should be handled with proper safety precautions.

InChI:InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D

Upstream product

• 758-12-3 deuteroacetic acid 
• 1455-13-6 deuteromethanol 
• 591-51-5 phenyllithium 
• 108-86-1 bromobenzene 
• 3111-52-2 potassium thiophenolate 
• 1541-12-4 cycloheptatriene-7-d₁ 
• 1124-18-1 toluene-d3 
• 151390-61-3 1,2-Di(phenyl-d5)ethane 
• 591-50-4 iodobenzene 
• 1076-43-3 benzene-d6 
• 108-90-7 chlorobenzene 
• 1070-74-2 acetylene-d2 
• 2210-34-6 acetylene-d1 
• 74-86-2 acetylene 

Downstream Products

• 98-82-8 Isopropylbenzene 
• 71-43-2 benzene 
• 110055-85-1 1-deuterio-3-isopropyl-benzene 
• 109962-16-5 1-deuterio-2-isopropyl-benzene 

Relevant articles and documents

Phenyl Silicates with Substituted Catecholate Ligands: Synthesis, Structural Studies and Reactivity

While the generation of aryl radicals by photoredox catalysis under reductive conditions is well documented, it has remained challenging under an oxidative pathway. Because of the easy photo-oxidation of alkyl bis-catecholato silicates, a general study of phenyl silicates bearing substituted catecholate ligands has been achieved. The newly synthesized phenyl silicates have been fully characterized, and their reactivity has been explored. It was found that, thanks to the substitution of the catecholate moiety, notably with the 4-cyanocatecholato ligand, the phenyl radical could be generated and trapped. Computational studies provided a rationale for these findings.

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Stereochemistry of Dehydrogenation of 1,4-cyclohexadiene with 2,3-dichloro-5,6-dicyano-p-benzoquinone

cis- and trans-(3,6-D2)-1,4-cyclohexadienes 1a and 1b have been synthesized from cis-3,4-dichlorocyclobutene (5).Aromatization to benzene with DDQ is cis-stereospecific with an uncertainty of 5percent.This results is discussed in relation to concerted or stepwise mechanisms for aromatization of 1,4-dihydroaromatics with 2,3-dichloro-5,6-dicyano-p-benzoquinone (DDQ).

Absolute rate constant for the reaction of aryl radicals with tri-n-butyltin hydride1

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Formation of α-[KSiH3] by hydrogenolysis of potassium triphenylsilyl

Hydrogenation of easily accessible potassium triphenylsilyl [K(Me6TREN)SiPh3] gave the hydrogen storage material α-[KSiH3] in high yields by an unusual hydrogenolytic cleavage of silicon-phenyl bonds.

Temperature Effect on Gas Phase Alkylbenzene Dealkylation

Dealkylation of ethylbenzene, propylbenzene, and isopropylbenzene by radiolytically formed 2H+3 ions has been studied in the gaseous phase as a function of the irradiation temperature.The extent of the reaction, which increases with the temperature follows the order ethylbenzene-1 between the activation energies for dealkylation of ethylbenzene and isopropylbenzene, and of ethylbenzene and propylbenzene, respectively.

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ZnMe2-Mediated, Direct Alkylation of Electron-Deficient N-Heteroarenes with 1,1-Diborylalkanes: Scope and Mechanism

The regioselective, direct alkylation of electron-deficient N-heteroarenes is, in principle, a powerful and efficient way of accessing alkylated N-heteroarenes that are important core structures of many biologically active compounds and pharmaceutical agents. Herein, we report a ZnMe2-promoted, direct C2- or C4-selective primary and secondary alkylation of pyridines and quinolines using 1,1-diborylalkanes as alkylation sources. While substituted pyridines and quinolines exclusively afford C2-alkylated products, simple pyridine delivers C4-alkylated pyridine with excellent regioselectivity. The reaction scope is remarkably broad, and a range of C2- or C4-alkylated electron-deficient N-heteroarenes are obtained in good yields. Experimental and computational mechanistic studies imply that ZnMe2 serves not only as an activator of 1,1-diborylalkanes to generate (α-borylalkyl)methylalkoxy zincate, which acts as a Lewis acid to bind to the nitrogen atom of the heterocycles and controls the regioselectivity, but also as an oxidant for rearomatizing the dihydro-N-heteroarene intermediates to release the product.