Benzene-1,2-D2

Base Information

• Chemical Name: Benzene-1,2-D2
• CAS No.: 19467-24-4
• Molecular Formula: C6H4 D2
• Molecular Weight: 80.0978
• DSSTox Substance ID: DTXSID101317178
• Mol file: 19467-24-4.mol

Synonyms:1,2-Dideuteriobenzene;BENZENE-1,2-D2;19467-24-4;Benzene-d2-3;dideuterobenzene;DTXSID101317178;D97880

Chemical Property of Benzene-1,2-D2

Chemical Property:

• PSA: 0.00000
• LogP: 1.68660
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 80.0595036833
• Heavy Atom Count: 6
• Complexity: 15.5

Purity/Quality:

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

BENZENE-1,2-D2 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=CC=C1
• Isomeric SMILES: [2H]C1=C(C=CC=C1)[2H]
• Uses: Benzene-1,2-d2 (CAS# 19467-24-4) is a useful isotopically labeled research compound.

Technology Process of Benzene-1,2-D2

There total 10 articles about Benzene-1,2-D2 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%

2,3-dibromobenzene (583-53-9) → 1,2-dideuterobenzene (19467-24-4) + 1-bromo-2-deuterobenzene (22069-99-4)

Guidance literature:

2,3-dibromobenzene; With tert.-butyl lithium; In tetrahydrofuran; diethyl ether; pentane; at -120 ℃; for 0.5h;

With diclazuril; In tetrahydrofuran; diethyl ether; pentane; at -120 - -110 ℃; for 0.5h; Further stages.;

DOI:10.1021/jo7013033

Reference yield:

1,4-dideuterobenzene (1684-46-4) → benzene-d1 (1120-89-4) + 1,2-dideuterobenzene (19467-24-4) + m-benzene-d2 (14941-51-6) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1)

Guidance literature:

at 850 ℃; for 8.33333E-05h; Product distribution; Mechanism; various carrier gas - hydrogen, nitrogen; other temp.;

Reference yield:

(o-phenylene)magnesium → 1,2-dideuterobenzene (19467-24-4)

Guidance literature:

With water-d2; In tetrahydrofuran-d8;

DOI:10.1021/ja00060a030

upstream raw materials:

1,4-dideuterobenzene

benzene-1,2-dicarboxylic acid

isophthalic acid

2,3-dibromobenzene

Downstream raw materials:

(+/-)-1r,2t,3c,4t,5c,6t-hexachloro-1,2c-dideuterio-cyclohexane