3,3-Difluorocyclobutanecarboxylic acid

Base Information

• Chemical Name: 3,3-Difluorocyclobutanecarboxylic acid
• CAS No.: 107496-54-8
• Molecular Formula: C5H6F2O2
• Molecular Weight: 136.098
• Hs Code.: 2916209090
• European Community (EC) Number: 834-257-2
• DSSTox Substance ID: DTXSID40549140
• Nikkaji Number: J2.164.981C
• Wikidata: Q72462779
• Mol file: 107496-54-8.mol

Synonyms:3,3-difluorocyclobutanecarboxylic acid;107496-54-8;3,3-Difluorocyclobutane-1-carboxylic acid;3,3-Difluoro-cyclobutanecarboxylic acid;CYCLOBUTANECARBOXYLIC ACID, 3,3-DIFLUORO-;C5H6F2O2;MFCD08705857;3,3-Difluorocyclobutanecarboxylicacid;SCHEMBL118781;DTXSID40549140;BCP26587;CS-D1529;3,3-difluorocyclobutanecarboxylic?acid;AKOS000160812;GS-3951;PB29564;3,3-Difluorocyclobutane carboxylic acid;3,3-difluorocyclobutane-carboxylic acid;AC-26805;SY016802;3,3-difluoro-cyclobutane-1-carboxylic acid;AM20070563;D5225;EN300-88845;3,3-Difluoro-cyclobutanecarboxylic acid, AldrichCPR;J-511070;F0001-2587;Z316121458

Chemical Property of 3,3-Difluorocyclobutanecarboxylic acid

Chemical Property:

• Vapor Pressure: 0.106mmHg at 25°C
• Melting Point: 51.0 to 55.0 °C
• Refractive Index: 1.42
• Boiling Point: 204.688 °C at 760 mmHg
• PKA: 3.63±0.40(Predicted)
• Flash Point: 77.593 °C
• PSA: 37.30000
• Density: 1.375 g/cm³
• LogP: 1.11630
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 136.03358575
• Heavy Atom Count: 9
• Complexity: 136

Purity/Quality:

98%, ^*data from raw suppliers

3,3-Difluorocyclobutanecarboxylic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(CC1(F)F)C(=O)O

Technology Process of 3,3-Difluorocyclobutanecarboxylic acid

There total 12 articles about 3,3-Difluorocyclobutanecarboxylic 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: 100.0%

3,3-difluorocyclobutane-1-carbonitrile (86770-80-1) → 3,3-difluorocyclobutanecarboxylic acid (107496-54-8)

Guidance literature:

3,3-difluorocyclobutane-1-carbonitrile; With water; sodium hydroxide; In methanol; pentane; at 20 - 60 ℃; for 75h;

With hydrogenchloride; In water; pH=1;

Reference yield: 98.0%

2-chloro-3,3-difluorocyclobut-1-ene carboxylic acid (1735-42-8) → 3,3-difluorocyclobutanecarboxylic acid (107496-54-8)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; sodium hydroxide; In ethanol; water; at 40 ℃; for 12h; Solvent; Temperature; Reagent/catalyst;

Reference yield: 98.0%

ethyl 3,3-difluorocyclobutane-1-carboxylate (681128-38-1) → 3,3-difluorocyclobutanecarboxylic acid (107496-54-8)

Guidance literature:

With sodium hydroxide; In methanol; water; at 20 ℃; for 15h;

DOI:10.1055/s-0037-1610237

upstream raw materials:

2-chloro-3,3-difluorocyclobut-1-ene carboxylic acid

3,3-difluorocyclobutane-1-carbonitrile

3-methylenecyclobutanecarbonitrile

3-oxo-cyclobutanecarbonitrile

Downstream raw materials:

3,3-difluorocyclobutylamine hydrochloride

tert-butyl 4-{benzyl[(3,3-difluorocyclobutyl)carbonyl]amino}-4'-methyl-1,4'-bipiperidine-1'-carboxylate

1-(3,3-difluorocyclobutyl)ethan-1-one

1-bromo-3,3-difluorocyclobutane

Refernces

• 1、 -. "JAK INHIBITORS". Paragraph 0172; 0181. . Retrieved 2018/05/03.
• 2、 -. "Method for synthesizing 3,3-difluorocyclobutanoic acid". Paragraph 0015. . Retrieved 2018/10/19.