Benzonitrile-d5

Base Information

• Chemical Name: Benzonitrile-d5
• CAS No.: 2102-15-0
• Molecular Formula: C7D5 N
• Molecular Weight: 108.084
• European Community (EC) Number: 693-183-7
• DSSTox Substance ID: DTXSID60584018
• Nikkaji Number: J1.221.434K
• Wikidata: Q82475643
• Mol file: 2102-15-0.mol

Synonyms:Benzonitrile-d5;2102-15-0;2,3,4,5,6-pentadeuteriobenzonitrile;Benzonitrile-2,3,4,5,6-d5;(~2~H_5_)Benzonitrile;(?H?)benzonitrile;SCHEMBL10051944;Benzonitrile-d5, 99 atom % D;DTXSID60584018;JFDZBHWFFUWGJE-RALIUCGRSA-N;AKOS030241783;D98691;J-013774

Chemical Property of Benzonitrile-d5

Chemical Property:

• Vapor Pressure: 0.524mmHg at 25°C
• Melting Point: −13 °C(lit.)
• Refractive Index: n20/D 1.528(lit.)
• Boiling Point: 191 °C(lit.)
• Flash Point: 161 °F
• PSA: 23.79000
• Density: 1.059 g/mL at 25 °C
• LogP: 1.55828
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 108.073582893
• Heavy Atom Count: 8
• Complexity: 103

Purity/Quality:

99% ^*data from raw suppliers

Benzonitrile-D5 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 21/22-38-41
• Safety Statements: 26-27-36/37/39-45-23

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C#N
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])C#N)[2H])[2H]

Technology Process of Benzonitrile-d5

There total 8 articles about Benzonitrile-d5 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: 80.0%

bromobenzene-d5 (4165-57-5) + potassium ferrocyanide → perdeuterated cyanobenzene (2102-15-0)

Guidance literature:

With 1,1'-bis-(diphenylphosphino)ferrocene; palladium diacetate; sodium carbonate; In 1-methyl-pyrrolidin-2-one; at 120 ℃; for 16h; Inert atmosphere;

DOI:10.1002/adsc.201600128

Reference yield:

potassiumhexacyanoferrate(II) trihydrate + bromobenzene-d5 (4165-57-5) → perdeuterated cyanobenzene (2102-15-0)

Guidance literature:

With palladium diacetate; sodium carbonate; In N,N-dimethyl acetamide; at 120 ℃; for 3h; Sealed tube; Inert atmosphere;

DOI:10.1246/cl.170536

Reference yield:

(2)H8-toluene (2037-26-5) → perdeuterated cyanobenzene (2102-15-0)

Guidance literature:

⁽²⁾H₈-toluene; With 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione; dibenzoyl peroxide; In tetrachloromethane; at 80 ℃; for 3h;

With ammonia; iodine; In tetrachloromethane; water; at 60 ℃; for 12h;

DOI:10.1039/c4ob01440e

upstream raw materials:

bromobenzene-d5

sodium cyanide

benzonitrile

benzaldehyde-d6

Downstream raw materials:

C₁₁H₁₁⁽²⁾H₅N₂

benzonitrile

5-[2H₅]phenyl-1H-tetrazole

d₁₀-benzophenone imine

Refernces

• 1、 Chen, Jian,Huang, Tianle,Gong, Xinrui,Yu, Zhu-Jun,Shi, Yuesen,Yan, Yu-Hang,Zheng, Yang,Liu, Xuexin,Li, Guo-Bo,Wu, Yong. "Ruthenium-Catalyzed meta-Selective C?H Nitration of Biologically Important Aryltetrazoles". supporting information. p. 2984 - 2989. Retrieved 2020/06/08.
• 2、 Yang, Fan,Yu, Jiaojiao,Liu, Yun,Zhu, Jin. "Cobalt(III)-Catalyzed Oxadiazole-Directed C-H Activation for the Synthesis of 1-Aminoisoquinolines". supporting information. p. 2885 - 2888. Retrieved 2017/06/07.