1-(Trifluoromethyl)cyclopentane-1-carboxylic acid

Base Information

• Chemical Name: 1-(Trifluoromethyl)cyclopentane-1-carboxylic acid
• CAS No.: 277756-44-2
• Molecular Formula: C₇H₉F₃O₂
• Molecular Weight: 182.142
• Hs Code.: 2916209090
• European Community (EC) Number: 622-581-5
• DSSTox Substance ID: DTXSID40573465
• Nikkaji Number: J1.298.208I
• Wikidata: Q82462197
• Mol file: 277756-44-2.mol

Synonyms:1-(Trifluoromethyl)cyclopentane-1-carboxylic acid;277756-44-2;1-(trifluoromethyl)cyclopentanecarboxylic acid;MFCD08445821;Cyclopentanecarboxylic acid, 1-(trifluoromethyl)-;SCHEMBL1786525;DTXSID40573465;CHEBI:195119;AKOS005254509;AS-49396;1-(trifluoromethyl)cyclopentanecarboxylicacid;1-Trifluoromethyl-cyclopentanecarboxylic acid;1-trifluoromethylcyclopentane carboxylic acid;CS-0377042;EN300-88142;I10028;1-(triluoromethyl)cyclopentane-1-carboxylic acid;J-503684;1-(Trifluoromethyl)cyclopentane-1-carboxylic acid, 97%;Z414834406

Chemical Property of 1-(Trifluoromethyl)cyclopentane-1-carboxylic acid

Chemical Property:

• Vapor Pressure: 0.101mmHg at 25°C
• Melting Point: 37-38 °C
• Refractive Index: 1.424
• Boiling Point: 205.5 °C at 760 mmHg
• PKA: 2.17±0.20(Predicted)
• Flash Point: 78.1 °C
• PSA: 37.30000
• Density: 1.375 g/cm³
• LogP: 2.19370
• Storage Temp.: 2-8°C
• Water Solubility.: Insoluble in water.
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 182.05546401
• Heavy Atom Count: 12
• Complexity: 191

Purity/Quality:

97% ^*data from raw suppliers

1-(Trifluoromethyl)cyclopentane-1-carboxylic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,Xn
• Hazard Codes: Xi,Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CCC(C1)(C(=O)O)C(F)(F)F
• Uses: 1-(Trifluoromethyl)cyclopentanecarboxylic acid is used as pharmaceutical intermediate.

Technology Process of 1-(Trifluoromethyl)cyclopentane-1-carboxylic acid

There total 2 articles about 1-(Trifluoromethyl)cyclopentane-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: 71.0%

cyclopentane-1,1-dicarboxylic acid (5802-65-3) → 1-(Trifluoromethyl)-1-cyclopentanecarboxylic acid (277756-44-2)

Guidance literature:

cyclopentane-1,1-dicarboxylic acid; With sulfur tetrafluoride; at 30 ℃; for 3h;

With water; sodium hydrogencarbonate; Heating;

DOI:10.1016/S0022-1139(99)00233-X

Reference yield:

cyclopentane-1,1-dicarboxylic acid diethyl ester (4167-77-5) → 1-(Trifluoromethyl)-1-cyclopentanecarboxylic acid (277756-44-2)

Guidance literature:

Multi-step reaction with 2 steps

1.1: NaOH; H₂O / 48 h / 20 °C

2.1: SF₄ / 3 h / 30 °C

2.2: 71 percent / NaHCO₃; H₂O / Heating

With sodium hydroxide; sulfur tetrafluoride; water; 1.1: Hydrolysis / 2.1: Fluorination / 2.2: Hydrolysis;

DOI:10.1016/S0022-1139(99)00233-X

Reference yield: 45.0%

C21H22F3NO5S + 1-(Trifluoromethyl)-1-cyclopentanecarboxylic acid (277756-44-2) → (4-((4'-(methylsulfonyl)biphenyl-4-yloxy)methyl)piperidin-1-yl)(1-(trifluoromethyl)cyclopentyl)methanone

Guidance literature:

With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 60 ℃; for 10h;

upstream raw materials:

cyclopentane-1,1-dicarboxylic acid

cyclopentane-1,1-dicarboxylic acid diethyl ester

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