Benzene-d5

Base Information

• Chemical Name: Benzene-d5
• CAS No.: 13657-09-5
• Molecular Formula: C6HD5
• Molecular Weight: 83.0739
• European Community (EC) Number: 686-063-0
• DSSTox Substance ID: DTXSID70462530
• Nikkaji Number: J752.421H
• Wikidata: Q82287078
• Mol file: 13657-09-5.mol

Synonyms:Benzene-d5;13657-09-5;1,2,3,4,5-pentadeuteriobenzene;(?H?)benzene;Benzene-d5, 99 atom % D;AMY006;Benzene-1,2,3,4,5-d5;DTXSID70462530;AKOS015910218;D98474;J-006867

Chemical Property of Benzene-d5

Chemical Property:

• Melting Point: 5.5 °C(lit.)
• Refractive Index: n20/D 1.498(lit.)
• Boiling Point: 78.8 °C at 760 mmHg
• Flash Point: 12 °F
• PSA: 0.00000
• Density: 0.929 g/cm³
• LogP: 1.68660
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 83.0783339211
• Heavy Atom Count: 6
• Complexity: 15.5

Purity/Quality:

99% ^*data from raw suppliers

Benzene-d5 99 atom % D ^*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
• Safety Statements: 53-45-62-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=CC=C1
• Isomeric SMILES: [2H]C1=CC(=C(C(=C1[2H])[2H])[2H])[2H]
• Uses: Benzene-d5 (CAS# 13657-09-5) is a useful isotopically labeled research compound.

Technology Process of Benzene-d5

There total 18 articles about Benzene-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: 11.0%

acetylene-d2 (1070-74-2) + acetylene-d1 (2210-34-6) + acetylene (74-86-2,25067-58-7) → benzene-d1 (1120-89-4) + benzene-d6 (1076-43-3) + benzene-d5 (13657-09-5) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1)

Guidance literature:

With palladium; Product distribution; Mechanism;

DOI:10.1021/j100316a051

Reference yield: 7.0%

benzene-d6 (1076-43-3) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → benzene-d1 (1120-89-4) + benzene-d5 (13657-09-5)

Guidance literature:

platinum; at 150 ℃; Heating; thermal desorption and decomposition;

DOI:10.1021/j100223a005

Reference yield: 0.703%

benzene-d6 (1076-43-3) + chlorobenzene (108-90-7) → benzene-d1 (1120-89-4) + benzene-d5 (13657-09-5) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1)

Guidance literature:

at 699.9 ℃; for 0.000841667h; Kinetics; Rate constant; Mechanism; other temperatures and times investigated;

DOI:10.1021/j100373a046

upstream raw materials:

chlorobenzene-d⁽⁵⁾

potassium enolate of acetone

styrene-2,3,4,5,6-d⁵

ethyl oxo(phenyl-d₅)acetate

Downstream raw materials:

(C₅(CH₃)5)Rh(P(CH₃)3)(C₆⁽²⁾H₅)H