2-(4,4-Difluorocyclohexyl)acetic acid

Base Information

• Chemical Name: 2-(4,4-Difluorocyclohexyl)acetic acid
• CAS No.: 915030-40-9
• Molecular Formula: C8H12F2O2
• Molecular Weight: 178.179
• Hs Code.: 2916200090
• European Community (EC) Number: 862-323-0
• DSSTox Substance ID: DTXSID30697669
• Wikidata: Q72462799
• Mol file: 915030-40-9.mol

Synonyms:2-(4,4-Difluorocyclohexyl)acetic acid;915030-40-9;(4,4-DIFLUOROCYCLOHEXYL)ACETIC ACID;(4,4-Difluoro-cyclohexyl)-acetic acid;MFCD11042913;4,4-Difluoro-cyclohexaneacetic acid;SCHEMBL940485;AMY8601;DTXSID30697669;BBL102608;STL556411;2-(4,4-Difluorocyclohexyl)aceticacid;AKOS006306559;DS-4357;SB13853;AC-29603;SY037544;CYCLOPROPYLMETHOXYLAMINEHYDROCHLORIDE;CS-0043687;FT-0717998;EN300-264706;A856298;AU-004/43508294;F2147-5425

Chemical Property of 2-(4,4-Difluorocyclohexyl)acetic acid

Chemical Property:

• Boiling Point: 265.0±10.0 oC (760 Torr), Calc.*
• Flash Point: 114.1±19.0 oC, Calc.*
• PSA: 37.30000
• Density: 1.19±0.1 g/cm3 (20 oC 760 Torr), Calc.*
• LogP: 2.28660
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 178.08053595
• Heavy Atom Count: 12
• Complexity: 170

Purity/Quality:

98%, ^*data from raw suppliers

2-(4,4-difluorocyclohexyl)aceticacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(CCC1CC(=O)O)(F)F

Technology Process of 2-(4,4-Difluorocyclohexyl)acetic acid

There total 5 articles about 2-(4,4-Difluorocyclohexyl)acetic 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%

ethyl 2-(4,4-difluorocyclohexyl)acetate (915213-54-6) → 2-(2-fluorophenoxy)-2-methylpropanoic acid (915030-40-9)

Guidance literature:

ethyl 2-(4,4-difluorocyclohexyl)acetate; With methanol; lithium hydroxide;

With hydrogenchloride; In water; pH=4;

Reference yield:

ethyl 4-oxocyclohexaneacetate (58012-34-3) → 2-(2-fluorophenoxy)-2-methylpropanoic acid (915030-40-9)

Guidance literature:

Multi-step reaction with 2 steps

1: (bis-(2-methoxyethyl)amino)sulfur trufluoride; ethanol / dichloromethane / 16 h / 20 °C

2: sodium hydroxide / methanol; tetrahydrofuran / 16 h / 20 °C

With ethanol; sodium hydroxide; (bis-(2-methoxyethyl)amino)sulfur trufluoride; In tetrahydrofuran; methanol; dichloromethane;

Reference yield:

2-(4,4-difluorocyclohexyl)acetonitrile (959600-88-5) → 2-(2-fluorophenoxy)-2-methylpropanoic acid (915030-40-9)

Guidance literature:

2-(4,4-difluorocyclohexyl)acetonitrile; With potassium hydroxide; In ethylene glycol; at 170 ℃;

With hydrogenchloride; In water; ethylene glycol; pH=2 - 3;

DOI:10.1021/acs.jmedchem.8b01884

upstream raw materials:

ethyl 2-(4,4-difluorocyclohexyl)acetate

ethyl 4-oxocyclohexaneacetate

(4,4-difluorocyclohexyl)methanol

(4,4-difluorocyclohexyl)methyl 4-methylbenzenesulfonate

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