Acetanilide-13C6

Base Information

• Chemical Name: Acetanilide-13C6
• CAS No.: 201741-03-9
• Molecular Formula: C8H9NO
• Molecular Weight: 141.22
• European Community (EC) Number: 694-605-2
• DSSTox Substance ID: DTXSID60480127
• Wikidata: Q82314684
• Mol file: 201741-03-9.mol

Synonyms:Acetanilide-13C6;201741-03-9;Acetylaniline-13C6;ACETANILIDE (RING-13C6);N-((1,2,3,4,5,6-13C6)cyclohexatrienyl)acetamide;SCHEMBL16922180;DTXSID60480127;AKOS030241718;AT36488;DISCONTINUED. Please see A168333.;Acetanilide-(ring-13C6), 99 atom % 13C;J-013092;N-((1, 2, 3, 4, 5, 6-13C6)cyclohexatrienyl)acetamide

Chemical Property of Acetanilide-13C6

Chemical Property:

• Melting Point: 113-115 °C(lit.)
• Boiling Point: 304 °C(lit.)
• PSA: 32.59000
• Density: 1.274 g/mL at 25 °C
• LogP: 2.29450
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 141.08854292
• Heavy Atom Count: 10
• Complexity: 116

Purity/Quality:

99% ^*data from raw suppliers

Acetanilide-13C6 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-28-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC1=CC=CC=C1
• Isomeric SMILES: CC(=O)N[13C]1=[13CH][13CH]=[13CH][13CH]=[13CH]1

Technology Process of Acetanilide-13C6

There total 2 articles about Acetanilide-13C6 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: 94.0%

[13C6]aniline (100849-37-4) + acetyl chloride (75-36-5) → [13C6]acetanilide (201741-03-9)

Guidance literature:

With pyridine; In dichloromethane; at 0 - 20 ℃; for 14h; Inert atmosphere;

DOI:10.1002/jlcr.3294

Reference yield: 84.0%

acetic anhydride (108-24-7) + [13C6]aniline (100849-37-4) → [13C6]acetanilide (201741-03-9)

Guidance literature:

In dichloromethane; for 1h; Inert atmosphere;

DOI:10.1021/acs.bioconjchem.1c00206

Reference yield: 20.0%

[13C6]acetanilide (201741-03-9) → 4-nitro[13C6]acetanilide + 2-nitro[13C6]acetanilide

Guidance literature:

With sulfuric acid; nitric acid;

DOI:10.1002/jlcr.1226

upstream raw materials:

[13C₆]aniline

acetyl chloride

acetic anhydride