4-(Fluoro-18F)benzoic acid

Base Information

• Chemical Name: 4-(Fluoro-18F)benzoic acid
• CAS No.: 10011-97-9
• Molecular Formula: C₇H₅FO₂
• Molecular Weight: 139.115
• ChEMBL ID: CHEMBL1775001
• DSSTox Substance ID: DTXSID701311661
• Mol file: 10011-97-9.mol

Synonyms:4-(FLUORO-18F)BENZOIC ACID;10011-97-9;[18F]-Fluoro Benzoic Acid;SCHEMBL4570568;CHEMBL1775001;DTXSID701311661;AT30275

Chemical Property of 4-(Fluoro-18F)benzoic acid

Chemical Property:

• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 139.029892
• Heavy Atom Count: 10
• Complexity: 128

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)O)F
• Isomeric SMILES: C1=CC(=CC=C1C(=O)O)[18F]

Technology Process of 4-(Fluoro-18F)benzoic acid

There total 15 articles about 4-(Fluoro-18F)benzoic 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:

ethyl 4-(N,N,N-trimethylammonium)-1-benzoate triflate (124915-06-6) → 4-[18F]fluorobenzoic acid (10011-97-9)

Guidance literature:

ethyl 4-(N,N,N-trimethylammonium)-1-benzoate triflate; With [18F]fluoride ion, cyclotron produced, NCA;

With sodium hydroxide; Further stages.;

DOI:10.1021/jm7014765

Reference yield:

ethyl 4-[18F]fluorobenzoate (124915-09-9) → 4-[18F]fluorobenzoic acid (10011-97-9)

Guidance literature:

With sodium hydroxide; at 80 ℃; for 0.0833333h;

Reference yield:

4-[1,1-dimethylethyl ester]-N,N,N-trimethyl-benzenammonium triflate → 4-[18F]fluorobenzoic acid (10011-97-9)

Guidance literature:

4-[1,1-dimethylethyl ester]-N,N,N-trimethyl-benzenammonium triflate; With [18F]-tetrabutylammonium fluoride; In dimethyl sulfoxide; for 0.00833333h; microwave irradiation;

With trifluoroacetic acid; at 90 ℃; for 0.0333333h;

upstream raw materials:

ethyl 4-[18F]fluorobenzoate

4-[18F]fluorobenzaldehyde

2,3,4,5,6-pentamethylbenzyl 4-trimethylammoniobenzoate trifluoromethanesulfonate

4-[18F]fluorobenzonitrile

Downstream raw materials:

N-succinimidyl 4-[18F]fluorobenzoate

[18F]-4-fluorobenzoic acid chloride