(2H)Benzene

Base Information

• Chemical Name: (2H)Benzene
• CAS No.: 1120-89-4
• Molecular Formula: C6H5 D
• Molecular Weight: 79.1057
• European Community (EC) Number: 214-321-0
• DSSTox Substance ID: DTXSID50149812
• Nikkaji Number: J203.351H
• Wikidata: Q83015681
• Mol file: 1120-89-4.mol

Synonyms:deuteriobenzene;1120-89-4;(2H)Benzene;Benzene-d;Benzene-d1;[2H]benzene;EINECS 214-321-0;deuterobenzene;(?H)benzene;(1-2H)Benzene;C6H5D;C6-H5-D;DTXSID50149812;Benzene-d, 97 atom % D, 99% (CP);D98570

Chemical Property of (2H)Benzene

Chemical Property:

• Vapor Pressure: 101mmHg at 25°C
• Melting Point: 5.5 °C(lit.)
• Refractive Index: n20/D 1.498(lit.)
• Boiling Point: 80 °C(lit.)
• Flash Point: °C
• PSA: 0.00000
• Density: 0.873g/cm³
• LogP: 1.68660
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 79.0532269373
• Heavy Atom Count: 6
• Complexity: 15.5

Purity/Quality:

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

Benzene(d1,98%) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: F,T
• Statements: 45-46-11-36/38-48/23/24/25-65
• Safety Statements: 53-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=CC=C1
• Isomeric SMILES: [2H]C1=CC=CC=C1

Technology Process of (2H)Benzene

There total 63 articles about (2H)Benzene 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: 92.0%

fluorobenzene (462-06-6) → benzene-d1 (1120-89-4) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1)

Guidance literature:

With sodium borodeuteride; tetrabutylammonium tetrafluoroborate; In diethylene glycol dimethyl ether; at 20 ℃; for 3h; Reagent/catalyst; Electrochemical reaction; Green chemistry;

DOI:10.1016/j.tetlet.2015.02.022

Reference yield: 63.0%

2-deuteroquinoline (15793-81-4) + diphenylzinc (1078-58-6) → 2-Phenylquinoline (612-96-4) + benzene-d1 (1120-89-4)

Guidance literature:

With bis(1,5-cyclooctadiene)nickel⁽⁰⁾; tricyclohexylphosphine; In toluene; at 80 ℃; for 20h;

DOI:10.1021/ja9053509

Reference yield: 63.0%

2-deuteroquinoline (15793-81-4) + diphenylzinc (1078-58-6) → quinoline (91-22-5) + 2-Phenylquinoline (612-96-4) + benzene-d1 (1120-89-4)

Guidance literature:

With bis(1,5-cyclooctadiene)nickel⁽⁰⁾; tricyclohexylphosphine; In toluene; at 80 ℃; for 20h; Inert atmosphere;

DOI:10.1002/asia.201100971

upstream raw materials:

deuteromethanol

deuteroacetic acid

phenyllithium

calcium benzoate

Downstream raw materials:

Isopropylbenzene

benzene

1-deuterio-2-isopropyl-benzene

Refernces

• 1、 Stephenson et al.. "". . p. 212. Retrieved 1977.
• 2、 Welsh, Kevin M.,Dektar, John L.,Garcia-Garibaya, Miguel A.,Hacker, Nigel P.,Turro, Nicholas J.. "Photo-CIDNP and Nanosecond Laser Flash Photolysis Studies on the Photodecomposition of Triarylsulfonium Salts". . p. 4179 - 4184. Retrieved 1992.
• 3、 Miwa, Yoshihisa,Mimura, Norio,Machida, Katsunosuke,Nakagawa, Tetsuo,Umemura, Junzo,Hayashi, Soichi. "Simulation of vibrational spectra of isotopic benzenes by an extended molecular mechanics method". . p. 1629 - 1646. Retrieved 1994.
• 4、 Pearlstine, K. A.,Friend, C. M.. "C-C bond Activation: Cycloheptatriene Reaction on W(100), W(100)-(5X1)-C,and W(100)-(2X1)-O". . p. 5898 - 5901. Retrieved 1985.
• 5、 R?sch, Bastian,Gentner, Thomas Xaver,Elsen, Holger,Fischer, Christian A.,Langer, Jens,Wiesinger, Michael,Harder, Sjoerd. "Nucleophilic Aromatic Substitution at Benzene with Powerful Strontium Hydride and Alkyl Complexes". . p. 5396 - 5401. Retrieved 2019.
• 6、 Cai, Tao,Liu, Jian,Zhang, Huimiao,Wang, Xiaolong,Feng, Jing,Shen, Runpu,Gao, Yuzhen. "Ag-Mediated Radical Cyclization of 2-Alkynylthio(seleno)anisoles: Direct Synthesis of 3-Phosphinoylbenzothio(seleno)phenes". . p. 4605 - 4608. Retrieved 2019.
• 7、 Kuwae,Machida. "". . p. 785,787,788. Retrieved 1978.
• 8、 Manion, Jeffrey A.,Louw, Robert. "Rates and Mechanisms of Gas-Phase Desubstitution of Hexadeuteriobenzene and Benzene Derivatives C6H5X, X = CH3, CF3, OH, Cl, and F, by H Atoms between 898 and 1039 K". . p. 4127 - 4134. Retrieved 1990.
• 9、 Hara, Naofumi,Nakao, Yoshiaki,Saito, Teruhiko,Seki, Rin. "Selective C-O Bond Reduction and Borylation of Aryl Ethers Catalyzed by a Rhodium-Aluminum Heterobimetallic Complex". . p. 6388 - 6394. Retrieved 2021/05/31.
• 10、 Chong, Xiaodan,Han, Shuyan,Li, Mengyang,Liu, Cuibo,Zhang, Bin. "Electrocatalytic Deuteration of Halides with D2O as the Deuterium Source over a Copper Nanowire Arrays Cathode". supporting information. p. 18527 - 18531. Retrieved 2020/08/21.