Acetophenone-d8

Base Information

• Chemical Name: Acetophenone-d8
• CAS No.: 19547-00-3
• Molecular Formula: C8D8O
• Molecular Weight: 128.087
• Hs Code.: 28459000
• European Community (EC) Number: 687-226-9
• DSSTox Substance ID: DTXSID20369262
• Nikkaji Number: J733.374I
• Wikidata: Q82156314
• Mol file: 19547-00-3.mol

Synonyms:Acetophenone-d8;19547-00-3;2,2,2-trideuterio-1-(2,3,4,5,6-pentadeuteriophenyl)ethanone;Acetophenone D8;Acetophenone-d8, 98 atom % D;DTXSID20369262;HY-Y0989S1;MFCD00064447;AKOS015903116;CS-T-46999;CS-0226324;D98272;J-012664;1-[(2,3,4,5,6-?H?)phenyl](?H?)ethan-1-one;Ethanone-2,2,2-d3,1-(phenyl-2,3,4,5,6-d5)-

Chemical Property of Acetophenone-d8

Chemical Property:

• Vapor Pressure: 0.299mmHg at 25°C
• Melting Point: 19-20 °C
• Refractive Index: n20/D 1.5322(lit.)
• Boiling Point: 202 °C at 760 mmHg
• Flash Point: 80.9 °C
• PSA: 17.07000
• Density: 1.059 g/cm³
• LogP: 1.88920
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 128.107728842
• Heavy Atom Count: 9
• Complexity: 101

Purity/Quality:

99%, ^*data from raw suppliers

Acetophenone-d8 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36
• Safety Statements: 26

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)C1=CC=CC=C1
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)C([2H])([2H])[2H])[2H])[2H]
• Uses: Acetophenone-d8 is a reagent used in the production of fragrances and resin polymers.

Technology Process of Acetophenone-d8

There total 7 articles about Acetophenone-d8 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: 99.0%

acetophenone (98-86-2) → <2H8>Acetophenone (19547-00-3)

Guidance literature:

With 10% Pt/activated carbon; water-d2; In cyclohexane; isopropyl alcohol; at 80 ℃; for 3h; Inert atmosphere;

DOI:10.1002/adsc.201201102

Reference yield: 85.0%

acetophenone-d5 (28077-64-7) → <2H8>Acetophenone (19547-00-3)

Guidance literature:

With sodium hydroxide; water-d2; In 1,4-dioxane; at 20 ℃; for 24h;

DOI:10.1021/ol010108z

Reference yield: 75.0%

[2H3]acetyl chloride (19259-90-6) + benzene-d6 (1076-43-3) → <2H8>Acetophenone (19547-00-3)

Guidance literature:

With carbon disulfide; aluminum (III) chloride; at 50 ℃; for 8h; Inert atmosphere;

DOI:10.1002/chem.201705866

upstream raw materials:

[2H₃]acetyl chloride

benzene-d6

acetophenone

acetophenone-d5

Downstream raw materials:

2-(d3)methylbenzothiazole

Refernces

• 1、 álvarez-Rodríguez, Lucía,Cabeza, Javier A.,Fernández-Colinas, José M.,García-álvarez, Pablo,Polo, Diego. "Amidinatogermylene Metal Complexes as Homogeneous Catalysts in Alcoholic Media". . p. 2516 - 2523. Retrieved 2016.
• 2、 Sawama, Yoshinari,Nakano, Akihiro,Matsuda, Takumi,Kawajiri, Takahiro,Yamada, Tsuyoshi,Sajiki, Hironao. "H-D Exchange Deuteration of Arenes at Room Temperature". supporting information. p. 648 - 653. Retrieved 2019/02/14.