2,2-Dideuterioethenylbenzene

Base Information

• Chemical Name: 2,2-Dideuterioethenylbenzene
• CAS No.: 934-85-0
• Molecular Formula: C8H6 D2
• Molecular Weight: 106.136
• European Community (EC) Number: 685-839-6
• DSSTox Substance ID: DTXSID90514646
• Nikkaji Number: J798.994F
• Mol file: 934-85-0.mol

Synonyms:934-85-0;2,2-dideuterioethenylbenzene;styrene-d2;Styrene-beta, beta-d2;Benzene,ethenyl-2,2-d2-;Styrene- beta , beta -d2;[(2,2-?H?)ethenyl]benzene;DTXSID90514646;(2,2-~2~H_2_)Ethenylbenzene;D99670;Styrene-beta, beta-d2, >=98 atom % D, >=98% (CP), contains hydroquinone as stabilizer

Chemical Property of 2,2-Dideuterioethenylbenzene

Chemical Property:

• Refractive Index: n20/D 1.545(lit.)
• Boiling Point: 50-51 °C25 mm Hg(lit.)
• Flash Point: 88 °F
• PSA: 0.00000
• Density: 0.926 g/mL at 25 °C(lit.)
• LogP: 2.32960
• Storage Temp.: 2-8°C
• 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:

99% ^*data from raw suppliers

Styrene-d2 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 10-20-36/38
• Safety Statements: 23

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,2-Dideuterioethenylbenzene

There total 30 articles about 2,2-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: 84.0%

1,1-dideuterio-2-phenylethanol (40638-92-4) → styrene-d2 (934-85-0)

Guidance literature:

With potassium hydroxide; Heating;

DOI:10.1139/v86-179

Reference yield: 82.0%

(methyl-d3)triphenylphosphonium iodide (1560-56-1) + benzaldehyde (100-52-7) → styrene-d2 (934-85-0)

Guidance literature:

(methyl-d3)triphenylphosphonium iodide; With potassium tert-butylate; In tetrahydrofuran; at 20 ℃; for 1h;

benzaldehyde; In tetrahydrofuran; at 20 ℃;

DOI:10.1021/jacs.0c11249

Reference yield: 80.0%

C10H6(2)H9O2P + benzaldehyde (100-52-7) → styrene-d2 (934-85-0)

Guidance literature:

In 1,4-dioxane; at 120 ℃; for 15h; Schlenk technique; Inert atmosphere;

DOI:10.1002/adsc.201901303

upstream raw materials:

2,2,2-trideuterio-1-phenylethanol

styrene

carbon monoxide

1,1-dideuterio-2-phenylethanol

Downstream raw materials:

<2,2,3,3-D4>Phenylcyclopropan

rac-(β,β-²H₂)styrene oxide

C₁₉H₁₄⁽²⁾H₂

(1R)-menthyl (1S,2S)-(+)-1,3,3-d³-2-phenylcyclopropanecarboxylate