Acetophenone-alpha,beta-13C2

Base Information

• Chemical Name: Acetophenone-alpha,beta-13C2
• CAS No.: 190314-15-9
• Molecular Formula: C8H8 O
• Molecular Weight: 122.17
• European Community (EC) Number: 687-227-4
• DSSTox Substance ID: DTXSID20583901
• Nikkaji Number: J824.061B
• Wikidata: Q82475512
• Mol file: 190314-15-9.mol

Synonyms:Acetophenone-1,2-13C2;Acetophenone-alpha,beta-13C2;190314-15-9;1-phenyl(1,2-13C2)ethanone;DTXSID20583901;HY-Y0989S2;Acetophenone- alpha , beta -13C2;1-Phenyl(~13~C_2_)ethan-1-one;Acetophenone-1,2-13c2,99 atom % 13c;CS-0226326;Acetophenone-alpha,beta-13C2, 99 atom % 13C;J-012285

Chemical Property of Acetophenone-alpha,beta-13C2

Chemical Property:

• Melting Point: 19-20 °C(lit.)
• Refractive Index: n20/D 1.5325(lit.)
• Boiling Point: 202 °C(lit.)
• Flash Point: 180 °F
• PSA: 17.07000
• Density: 1.047 g/mL at 25 °C
• LogP: 1.88920
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 122.064224545
• Heavy Atom Count: 9
• Complexity: 101

Purity/Quality:

97% ^*data from raw suppliers

Acetophenone-α,β-13C2 99 atom % ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=CC=CC=C1
• Isomeric SMILES: [13CH3][13C](=O)C1=CC=CC=C1

Technology Process of Acetophenone-alpha,beta-13C2

There total 1 articles about Acetophenone-alpha,beta-13C2 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: 76.0%

[1,2-13C2]-acetyl chloride (89186-79-8) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → acetophenone-α,β-(13)C2 (190314-15-9)

Guidance literature:

With aluminum (III) chloride;

DOI:10.1021/ja5059795

Reference yield:

chloro-trimethyl-silane (75-77-4) + acetophenone-α,β-(13)C2 (190314-15-9) → trimethyl(phenylethynyl)silane

Guidance literature:

acetophenone-α,β-(13)C2; With lithium diisopropyl amide; In tetrahydrofuran; hexane; at -78 ℃; for 1h;

chloro-trimethyl-silane; With diethyl chlorophosphate; In tetrahydrofuran; hexane; at -78 - 20 ℃; for 5h;

DOI:10.1021/ja5059795

Reference yield:

2-nitro-benzaldehyde (552-89-6) + acetophenone-α,β-(13)C2 (190314-15-9) → C13(13)C2H11NO3

Guidance literature:

Multi-step reaction with 2 steps

1: 1.6 wtpercent Pd-supported UiO-66(HCl); air / toluene / 17 h / 60 - 100 °C

2: 1.6 wtpercent Pd-supported UiO-66(HCl); air / toluene / 17 h / 60 - 100 °C

With 1.6 wt% Pd-supported UiO-66(HCl); air; In toluene; 1: |Claisen-Schmidt Condensation;

DOI:10.1039/d1cy00418b

upstream raw materials:

[1,2-13C₂]-acetyl chloride

benzene

Downstream raw materials:

[2,3-13C₂]-1,2-diphenylprop-2-ylamine

N-{[2,3-13C₂]1,2-diphenylprop-2-yl}formamide

2-{N-t-butoxycarbonylamino}-N-{[2,3-13C₂]-1,2-diphenylprop-2-yl}acetamide

Refernces

• 1、 Coombs,Dawson,Fedorchuk,Kingston,Lockley,Mather,McLachlan,Morlin,Spink,Wilkinson. "Preparation of remacemide hydrochloride labelled with carbon-14, carbon-13, deuterium and tritium". . p. 533 - 543. Retrieved 2007/10/03.