Acetophenone-alpha-13C

Base Information

• Chemical Name: Acetophenone-alpha-13C
• CAS No.: 10383-88-7
• Molecular Formula: C8H8 O
• Molecular Weight: 121.14
• European Community (EC) Number: 687-079-0
• Nikkaji Number: J3.034.440E
• Mol file: 10383-88-7.mol

Synonyms:10383-88-7;Acetophenone-alpha-13C;1-phenyl(113C)ethanone;Acetophenone-carbonyl-13C;Acetophenone-alpha-13C, 99 atom % 13C

Chemical Property of Acetophenone-alpha-13C

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: 1.039 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: 121.060869710
• Heavy Atom Count: 9
• Complexity: 101

Purity/Quality:

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

ACETOPHENONE-ALPHA-13C 95.00% ^*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: C[13C](=O)C1=CC=CC=C1

Technology Process of Acetophenone-alpha-13C

There total 6 articles about Acetophenone-alpha-13C 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: 81.0%

1-(13C)benzoic acid (3880-99-7) + methyllithium (917-54-4) → acetophenone-13C=O (10383-88-7)

Guidance literature:

In diethyl ether; at 20 ℃; for 2h;

DOI:10.1515/znb-2003-0616

Reference yield: 80.0%

[1-13C]acetyl chloride (1520-57-6) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → acetophenone-13C=O (10383-88-7)

Guidance literature:

With aluminum (III) chloride;

DOI:10.1021/ja5059795

Reference yield:

C8(13)CH9NO2 → acetophenone-13C=O (10383-88-7)

Guidance literature:

With 2-(2'-pyridyl)benzoxazole; copper(I) triflate benzene complex;

DOI:10.1039/d1sc01419f

upstream raw materials:

iodobenzene

tributylphenylstannane

[13C]Carbon monoxide

[1-13C]acetyl chloride

Downstream raw materials:

<3-(13)C>Benzoylessigsaeure

2-bromo-1-¹³C-phenylethanone

1,3-diphenyl-<1-13C>-2-propen-1-one

α-13C-α-methylbenzyl alcohol