CID 53427419

Base Information

• Chemical Name: CID 53427419
• CAS No.: 1201-86-1
• Molecular Formula: C10H9 F O2
• Molecular Weight: 180.179
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID30699547
• Mol file: 1201-86-1.mol

Synonyms:DTXSID30699547;AKOS030241345

Chemical Property of CID 53427419

Chemical Property:

• PSA: 37.30000
• LogP: 2.31360
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 180.05865769
• Heavy Atom Count: 13
• Complexity: 215

Purity/Quality:

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

(E)-3-(4-Fluorophenyl)but-2-enoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CC(=O)O)C1=CC=C(C=C1)F

Technology Process of CID 53427419

There total 10 articles about CID 53427419 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: 93.0%

(E)-3-(4-fluorophenyl)-2-butenoic acid ethyl ester (147471-19-0) → (E)-3-(4-fluorophenyl)but-2-enoic acid (1201-86-1)

Guidance literature:

With water; potassium hydroxide; In ethanol; Inert atmosphere; Reflux;

DOI:10.1021/acs.orglett.0c02894

Reference yield: 90.0%

3-(4-fluorophenyl)-2-butenoic acid ethyl ester (115621-54-0) → 3-(4-fluorophenyl)but-2-enoic acid (1201-86-1)

Guidance literature:

With water; sodium hydroxide; In ethanol; Inert atmosphere;

Reference yield: 45.0%

(E)-but-2-enoic acid (107-93-7) + 4-fluoro-1-iodobenzene (352-34-1) → 3-(4-fluorophenyl)-3-butenoic acid (1131-77-7) + 3-(4-fluorophenyl)but-2-enoic acid (1201-86-1) + 4-(4-fluorophenyl)but-3-enoic acid (127404-66-4)

Guidance literature:

palladated Kaiser oxime resin; In N,N-dimethyl-formamide; at 110 ℃; for 14h; Further Variations:; Temperatures; Solvents; Product distribution;

DOI:10.1055/s-2006-951521

upstream raw materials:

(E)-but-2-enoic acid

4-fluoro-1-iodobenzene

3-(4-fluorophenyl)-2-butenoic acid ethyl ester

1-(4-fluorophenyl)ethanone

Downstream raw materials:

(E)-1-(4,4-difluoro-4-(phenylsulfonyl)but-2-en-2-yl)-4-fluorobenzene