1-Deuterioethenylbenzene

Base Information

• Chemical Name: 1-Deuterioethenylbenzene
• CAS No.: 1193-80-2
• Molecular Formula: C8H7 D
• Molecular Weight: 105.144
• European Community (EC) Number: 686-059-9
• DSSTox Substance ID: DTXSID50514647
• Nikkaji Number: J798.992J
• Wikidata: Q82375099
• Mol file: 1193-80-2.mol

Synonyms:1193-80-2;1-deuterioethenylbenzene;Benzene, ethenyl-1-d-;Styrene-alpha-d1;(1-~2~H)Ethenylbenzene;Styrene-a-d1;alpha-deuterostyrene;Styrene- alpha -d1;[(1-?H)ethenyl]benzene;STYRENE-D1(ALPHA);DTXSID50514647;D97969;J-004117;Styrene-alpha-d1, >=98 atom % D, >=98% (CP), contains hydroquinone as stabilizer

Chemical Property of 1-Deuterioethenylbenzene

Chemical Property:

• Vapor Pressure: 6.205mmHg at 25°C
• Melting Point: -31 °C
• Refractive Index: n20/D 1.546(lit.)
• Boiling Point: 50-51 °C25 mm Hg(lit.)
• Flash Point: 88 °F
• PSA: 0.00000
• Density: 0.918 g/mL at 25 °C
• LogP: 2.32960
• Storage Temp.: 2-8°C
• Solubility.: Acetone (Sparingly), DMSO (Slightly)
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 105.0688770011
• Heavy Atom Count: 8
• Complexity: 68.1

Purity/Quality:

98%,99%, ^*data from raw suppliers

Styrene-α-d1 ^*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(=C)C1=CC=CC=C1
• Uses: Styrene-α-d1 was used in the study of bis(pentafluorophenyl)borane-hydroboration/oxidation reactions of alkynes and alkenes.

Technology Process of 1-Deuterioethenylbenzene

There total 41 articles about 1-Deuterioethenylbenzene 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: 70.0%

α-methoxystyrene (4747-13-1) → α-deuteriostyrene (1193-80-2)

Guidance literature:

α-methoxystyrene; With n-butyllithium; zirconocene dichloride; In tetrahydrofuran; at -78 - 20 ℃;

With deuteromethanol; In tetrahydrofuran; at -20 - 20 ℃; Further stages.;

DOI:10.1021/jo005561n

Reference yield: 19.0%

1-deuterio-1-phenylethanol (3101-96-0) → α-deuteriostyrene (1193-80-2)

Guidance literature:

With silica gel; copper(II) sulfate; In tetrachloromethane; for 0.833333h; Heating;

DOI:10.1002/1521-3765(20020104)8:1<177::AID-CHEM177>3.0.CO;2-H

Reference yield:

α-D-(2-bromoethyl)benzene (84649-06-9) → styrene (100-42-5,25038-60-2,25247-68-1,28213-80-1,28325-75-9,79637-11-9,9003-53-6) + α-deuteriostyrene (1193-80-2)

Guidance literature:

With tetrabutyl ammonium fluoride; In acetonitrile; at 19.9 ℃; Thermodynamic data; Kinetics; <ΔE_a>_D^H, A_H/A_D;

DOI:10.1021/jo00153a034

upstream raw materials:

1-deuterio-1-phenylethanol

styrene

carbon monoxide

N'?(1?phenylethylidene)benzenesulfonohydrazide

Downstream raw materials:

2-deuterio-2-phenyloxirane

(Z)-N,1-diphenylmethanimine oxide-d

2,5-diphenylisoxazolidine-5-d1

styrene oxide