4-Methylbenzoic-carboxy-13C acid

Base Information

• Chemical Name: 4-Methylbenzoic-carboxy-13C acid
• CAS No.: 110625-18-8
• Molecular Formula: C₈H₈O₂
• Molecular Weight: 137.139
• DSSTox Substance ID: DTXSID901302595
• Nikkaji Number: J1.979.110F
• Mol file: 110625-18-8.mol

Synonyms:4-Methylbenzoic-carboxy-13C acid;110625-18-8;DTXSID901302595;p-Toluic acid-alpha-13C, 99 atom % 13C

Chemical Property of 4-Methylbenzoic-carboxy-13C acid

Chemical Property:

• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 137.055784329
• Heavy Atom Count: 10
• Complexity: 123

Purity/Quality:

99% atom 13C ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C(=O)O
• Isomeric SMILES: CC1=CC=C(C=C1)[13C](=O)O

Technology Process of 4-Methylbenzoic-carboxy-13C acid

There total 4 articles about 4-Methylbenzoic-carboxy-13C acid 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: 66.0%

4-tolyl iodide (624-31-7) + sodium (13)C-formate (23102-86-5) → -p-toluic acid (110625-18-8)

Guidance literature:

sodium ⁽¹³⁾C-formate; With acetic anhydride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20 ℃;

4-tolyl iodide; With tris(dibenzylideneacetone)dipalladium ⁽⁰⁾; lithium chloride; In N,N-dimethyl-formamide; at 80 ℃; for 22h;

DOI:10.1021/ol0354371

Reference yield: 62.0%

para-bromotoluene (106-38-7) + carbon dioxide (1111-72-4) → -p-toluic acid (110625-18-8)

Guidance literature:

para-bromotoluene; With magnesium; In tetrahydrofuran;

carbon dioxide; In tetrahydrofuran; at 20 ℃; for 1.5h; Further stages.;

DOI:10.1021/ja020439m

Reference yield:

para-bromotoluene (106-38-7) + [13C]barium carbonate (51956-33-3) → -p-toluic acid (110625-18-8)

Guidance literature:

With magnesium; Yield given. Multistep reaction; 1) ether, 2) ether;

DOI:10.1021/ja00236a038

upstream raw materials:

para-bromotoluene

[13C]barium carbonate

carbon dioxide

4-tolyl iodide

Downstream raw materials:

S-2-pyridyl 4-methylbenzo-carbonyl-13C-thioate

1-¹³C-Derivat von 1-(p-Methylphenyl)-ethanol-⁽¹⁾

-p-tolualdehyde

C₁₄⁽¹³⁾C₃H₁₆O