1,2-Dideuterioethenylbenzene

Base Information

• Chemical Name: 1,2-Dideuterioethenylbenzene
• CAS No.: 52751-12-9
• Molecular Formula: C₈H₈
• Molecular Weight: 106.136
• European Community (EC) Number: 803-778-7
• DSSTox Substance ID: DTXSID90587072
• Nikkaji Number: J1.846.014I,J1.846.015G,J798.993H
• Mol file: 52751-12-9.mol

Synonyms:52751-12-9;1,2-dideuterioethenylbenzene;cis-Styrene-alpha,beta-d2;DTXSID90587072;[(E)-(1,2-~2~H_2_)Ethenyl]benzene;trans-Styrene-alpha, beta-d2, >=96 atom % D, >=98% (CP), contains hydroquinone-d6 as stabilizer

Chemical Property of 1,2-Dideuterioethenylbenzene

Chemical Property:

• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 106.0751537471
• Heavy Atom Count: 8
• Complexity: 68.1

Purity/Quality:

≥98% (CP); ≥96% atom D ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C=CC1=CC=CC=C1
• Isomeric SMILES: [2H]C=C([2H])C1=CC=CC=C1

Technology Process of 1,2-Dideuterioethenylbenzene

There total 7 articles about 1,2-Dideuterioethenylbenzene 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:

Phenylacetylene-d1 (3240-11-7) → trans-α,β-dideuteriostyrene (52751-12-9)

Guidance literature:

With triphenylstannane-d₁;

DOI:10.1021/ja00317a038

Reference yield:

1-chloro-2-phenyl-1,2-d2 ethane (21148-24-3,61012-85-9) → trans-α,β-dideuteriostyrene (52751-12-9) + cis<α,β-2H2>styrene (52751-11-8) + (Z)-β-deuteriostyrene (21370-59-2) + (E)-β-deuteriostyrene (6911-81-5)

Guidance literature:

With potassium tert-butylate; In tert-butyl alcohol; at 40 ℃; Title compound not separated from byproducts;

DOI:10.1139/v01-086

Reference yield:

2-phenylethyl-1,2-d2-trimethylammonium iodide (104960-08-9,104960-10-3) → trans-α,β-dideuteriostyrene (52751-12-9) + cis<α,β-2H2>styrene (52751-11-8) + (Z)-β-deuteriostyrene (21370-59-2) + (E)-β-deuteriostyrene (6911-81-5)

Guidance literature:

With sodium ethanolate; In ethanol; at 80 ℃; Product distribution; Mechanism; stereoselectivity of the elimination;

DOI:10.1139/v86-172

upstream raw materials:

Phenylacetylene-d1

cis<α,β-2H2>styrene

2-phenylethyl-1,2-d₂-trimethylammonium iodide

phenylacetylene

Downstream raw materials:

(+)-(1S,2S,3S) methyl trans-2-phenyl-cis-2,3-dideuteriocyclopropanecarboxylate

(+)-(1S,2S,3R) methyl trans-2-phenyl-trans-2,3-dideuteriocyclopropanecarboxylate

ethyl 2-phenyl-trans-2,3-dideuteriocyclopropanecarboxylate

(1S)-2c,3c-dideuterio-2t-phenyl-cyclopropane-r-carboxylic acid