2,2-Difluoro-1-phenylcyclopropane-1-carboxylic acid

Base Information

• Chemical Name: 2,2-Difluoro-1-phenylcyclopropane-1-carboxylic acid
• CAS No.: 156021-07-7
• Molecular Formula: C₁₀H₈F₂O₂
• Molecular Weight: 198.169
• Hs Code.: 2916399090
• European Community (EC) Number: 821-363-9
• DSSTox Substance ID: DTXSID90434491
• Mol file: 156021-07-7.mol

Synonyms:156021-07-7;2,2-difluoro-1-phenylcyclopropane-1-carboxylic acid;2,2-difluoro-1-phenyl-cyclopropanecarboxylic acid;2,2-Difluoro-1-phenylcyclopropanecarboxylic acid;Cyclopropanecarboxylic acid, 2,2-difluoro-1-phenyl-;MFCD18434522;SCHEMBL19469690;DTXSID90434491;QXRNDRDZDULUAG-UHFFFAOYSA-N;BBL103725;STL557535;AKOS005259082;MS-20688;CS-0102164;FT-0684606;2,2-Difluoro-1-phenylcyclopropanecarboxylicacid;D76281;EN300-367309;AU-004/43508337;Z1198637102;2,2-Difluoro-1-phenyl-cyclopropanecarboxylic acid, AldrichCPR

Chemical Property of 2,2-Difluoro-1-phenylcyclopropane-1-carboxylic acid

Chemical Property:

• Boiling Point: 312 °C at 760 mmHg
• PKA: 2.99±0.50(Predicted)
• Flash Point: 142 °C
• PSA: 37.30000
• Density: 1.38 g/cm³
• LogP: 2.04800
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 198.04923582
• Heavy Atom Count: 14
• Complexity: 259

Purity/Quality:

97% ^*data from raw suppliers

2,2-Difluoro-1-phenyl-cyclopropanecarboxylic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(C1(F)F)(C2=CC=CC=C2)C(=O)O

Technology Process of 2,2-Difluoro-1-phenylcyclopropane-1-carboxylic acid

There total 4 articles about 2,2-Difluoro-1-phenylcyclopropane-1-carboxylic 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: 92.0%

methyl 2,2-difluoro-1-phenylcyclopropanecarboxylate → 2,2-difluoro-1-phenylcyclopropanecarboxylic acid (156021-07-7)

Guidance literature:

With sodium hydroxide; In methanol; water; at 20 ℃;

DOI:10.1002/adsc.201801006

Reference yield:

ethyl 2,2-difluoro-1-phenylcyclopropanecarboxylate (156020-85-8) → 2,2-difluoro-1-phenylcyclopropanecarboxylic acid (156021-07-7)

Guidance literature:

With sodium hydroxide; at 60 ℃; for 5h;

DOI:10.1039/P19940000739

Reference yield:

2-phenyl-acrylic acid ethyl ester (22286-82-4) → 2,2-difluoro-1-phenylcyclopropanecarboxylic acid (156021-07-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 26.6 g / 18-crown-6 / bis-(2-methoxy-ethyl) ether; tetrahydrothiophene 1,1-dioxide / 15 h / 170 °C

2: NaOH / 5 h / 60 °C

With sodium hydroxide; 18-crown-6 ether; In sulfolane; diethylene glycol dimethyl ether;

DOI:10.1039/P19940000739

upstream raw materials:

ethyl 2,2-difluoro-1-phenylcyclopropanecarboxylate

2-phenyl-acrylic acid ethyl ester

2-phenyl-acrylic acid methyl ester

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