2-(4-Fluorobenzoyl)cyclohexane-1-carboxylate

Base Information

• Chemical Name: 2-(4-Fluorobenzoyl)cyclohexane-1-carboxylate
• CAS No.: 111857-42-2
• Molecular Formula: C₁₄H₁₅FO₃
• Molecular Weight: 250.27
• DSSTox Substance ID: DTXSID70920584
• Wikidata: Q82893266
• Mol file: 111857-42-2.mol

Synonyms:DTXSID70920584;2-(4-Fluorobenzoyl)cyclohexane-1-carboxylate

Chemical Property of 2-(4-Fluorobenzoyl)cyclohexane-1-carboxylate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 166.5°C
• Boiling Point: 418.574°C at 760 mmHg
• Flash Point: 206.946°C
• PSA: 0.00000
• Density: 1.1677 (estimate)
• LogP: 0.00000
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 249.09269747
• Heavy Atom Count: 18
• Complexity: 316

Purity/Quality:

97% ^*data from raw suppliers

Trans-2-(4-fluorobenzoyl)cyclohexane-1-carboxylicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CCC(C(C1)C(=O)C2=CC=C(C=C2)F)C(=O)[O-]
• Isomeric SMILES: C1CC[C@H]([C@@H](C1)C(=O)C2=CC=C(C=C2)F)C(=O)[O-]

Technology Process of 2-(4-Fluorobenzoyl)cyclohexane-1-carboxylate

There total 1 articles about 2-(4-Fluorobenzoyl)cyclohexane-1-carboxylate 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: 75.0%

4-fluorophenyl trifluoromethanesulfonate (132993-23-8) + 1,2-cis-cyclohexanedicarboxylic anhydride (13149-00-3) → cis-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid (111857-42-2,154810-33-0)

Guidance literature:

With [2,2]bipyridinyl; bis(1,5-cyclooctadiene)nickel ⁽⁰⁾; chloro-trimethyl-silane; zinc(II) iodide; zinc; In N,N-dimethyl acetamide; at 80 ℃; for 12h; Inert atmosphere; Sealed tube;

DOI:10.1021/acs.orglett.8b00114

Reference yield:

cis-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid (111857-42-2,154810-33-0) → 4-(4-fluorophenyl)-5,6,7,8-tetrahydrophthalazin-1(2H)-one

Guidance literature:

Multi-step reaction with 2 steps

1: 75 percent / hydrazine monohydrate / ethanol / 2 h / Heating

2: 58 percent / SOCl₂ / benzene / Heating

With thionyl chloride; hydrazine hydrate; In ethanol; benzene;

DOI:10.1080/00397919308011137

upstream raw materials:

4-fluorophenyl trifluoromethanesulfonate

1,2-cis-cyclohexanedicarboxylic anhydride

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