Styrene-2,3,4,5,6-d5

Base Information

• Chemical Name: Styrene-2,3,4,5,6-d5
• CAS No.: 5161-29-5
• Molecular Formula: C8H3 D5
• Molecular Weight: 109.112
• Hs Code.: 2845901000
• European Community (EC) Number: 685-191-4
• DSSTox Substance ID: DTXSID10514648
• Nikkaji Number: J242.785K
• Wikidata: Q82375100
• Mol file: 5161-29-5.mol

Synonyms:Styrene-2,3,4,5,6-d5;5161-29-5;1,2,3,4,5-pentadeuterio-6-ethenylbenzene;1-Ethenyl(~2~H_5_)benzene;Styrene-d5, stab.;pentadeuteriophenylethylene;DTXSID10514648;MFCD00084183;Styrene-d5 (Stabilized with Hydroquinone);D98918;A935666;Styrene-2,3,4,5,6-d5, >=98 atom % D, >=98% (CP), contains hydroquinone as stabilizer

Chemical Property of Styrene-2,3,4,5,6-d5

Chemical Property:

• Boiling Point: 50-51 ºC 25 mm Hg(lit.)
• Flash Point: 88 °F
• PSA: 0.00000
• Density: 0.952 g/mL at 25 ºC(lit.)
• LogP: 2.32960
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 109.0939839849
• Heavy Atom Count: 8
• Complexity: 68.1

Purity/Quality:

98%min ^*data from raw suppliers

Styrene-d5(StabilizedwithHydroquinone) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• 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]C1=C(C(=C(C(=C1[2H])[2H])C=C)[2H])[2H]
• Uses: STYRENE-2,3,4,5,6-D5 is used in the manufacturing plastics; synthetic rubber; resins; insulator.

Technology Process of Styrene-2,3,4,5,6-d5

There total 10 articles about Styrene-2,3,4,5,6-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: 65.0%

(1-bromoethyl)(D5)benzene (879549-74-3) → styrene-2,3,4,5,6-d5 (5161-29-5)

Guidance literature:

With potassium tert-butylate; In tetrahydrofuran; for 0.5h;

DOI:10.1002/chem.200400644

Reference yield:

1-[2',3',4',5',6'-2H5]phenylethanol (90162-45-1) → styrene-2,3,4,5,6-d5 (5161-29-5)

Guidance literature:

dehydratisation;

DOI:10.1016/0022-2860(91)87144-7

Reference yield:

bromobenzene-d5 (4165-57-5) → styrene-2,3,4,5,6-d5 (5161-29-5)

Guidance literature:

Multi-step reaction with 2 steps

1: magnesium ribbon / diethyl ether

2: CuSO₄ / 120 °C

With copper(II) sulfate; magnesium; In diethyl ether; 1: Metallation / 1: Substitution / 2: Dehydration;

DOI:10.1016/S1386-1425(99)00128-6

upstream raw materials:

2,3,4,5,6-pentadeuteriobenzaldehyde

Methyltriphenylphosphonium bromide

1-[2',3',4',5',6'-²H₅]phenylethanol

[phenyl-2H₅]phenylethyl alcohol

Downstream raw materials:

ethynylbenzene-D5

benzene-d5

acetylene

C₁₄H₃⁽²⁾H₉N₂O₄S