Ethylbenzene-d5

Base Information

• Chemical Name: Ethylbenzene-d5
• CAS No.: 20302-26-5
• Molecular Formula: C8H10
• Molecular Weight: 111.128
• European Community (EC) Number: 693-915-5
• DSSTox Substance ID: DTXSID70942443
• Nikkaji Number: J1.001.710F
• Wikidata: Q82919461
• Mol file: 20302-26-5.mol

Synonyms:Ethylbenzene-d5;Ethyl-d5-benzene;38729-11-2;1,1,2,2,2-pentadeuterioethylbenzene;Benzene-d5, ethyl-;pentadeuteroethylbenzene;(~2~H_5_)Ethylbenzene;DTXSID70942443;Ethyl-d5-benzene, 98 atom % D;D98609

Chemical Property of Ethylbenzene-d5

Chemical Property:

• Vapor Pressure: 9.21mmHg at 25°C
• Boiling Point: 136.2°Cat760mmHg
• Flash Point: 25.9°C
• PSA: 0.00000
• Density: 0.909g/cm³
• LogP: 2.24900
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 111.109634049
• Heavy Atom Count: 8
• Complexity: 51.1

Purity/Quality:

99% by CP; 98% atom D ^*data from raw suppliers

Ethylbenzene-2,3,4,5,6-d5 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xn
• Hazard Codes: F,Xn
• Statements: 11-20
• Safety Statements: 16-24/25-29

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCC1=CC=CC=C1
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])([2H])C1=CC=CC=C1
• Uses: Ethylbenzene-2,3,4,5,6-d5 (CAS# 20302-26-5) is a useful isotopically labeled research compound.

Technology Process of Ethylbenzene-d5

There total 9 articles about Ethylbenzene-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: 78.0%

benzene-d6 (1076-43-3) + 1,2-dichloro-ethane (107-06-2,52399-93-6) → d5-ethylbenzene (20302-26-5) + C14H4(2)H10 + 1,2-Di(phenyl-d5)ethane (151390-61-3)

Guidance literature:

With aluminum chlorofluoride; at 70 ℃; for 72h; Catalytic behavior;

DOI:10.1002/cctc.201601238

Reference yield: 68.0%

benzene-d6 (1076-43-3) + 1,2-dichloro-ethane (107-06-2,52399-93-6) → d5-ethylbenzene (20302-26-5) + C20H3(2)H15 + C14H4(2)H10 + 1,2-Di(phenyl-d5)ethane (151390-61-3)

Guidance literature:

With aluminum chlorofluoride; at 70 ℃; for 72h; Catalytic behavior;

DOI:10.1002/cctc.201601238

Reference yield:

ethylbenzene (100-41-4,27536-89-6) → d5-ethylbenzene (20302-26-5)

Guidance literature:

With Deloxan; water-d2; at 325 ℃; for 24h;

DOI:10.1016/S0040-4039(99)00765-0

upstream raw materials:

ethylbenzene

ethene

benzene-d6

1,2-dichloro-ethane

Downstream raw materials:

(ethyl-1-d) : (ethyl-2-d)benzene