6-(2,2,2-Trifluoroethoxy)nicotinic acid

Base Information

• Chemical Name: 6-(2,2,2-Trifluoroethoxy)nicotinic acid
• CAS No.: 175204-90-7
• Molecular Formula: C₈H₆F₃NO₃
• Molecular Weight: 221.136
• Hs Code.: 2933399090
• European Community (EC) Number: 639-384-5
• DSSTox Substance ID: DTXSID00381725
• Wikidata: Q82172740
• ChEMBL ID: CHEMBL1380017
• Mol file: 175204-90-7.mol

Synonyms:6-(2,2,2-trifluoroethoxy)nicotinic acid;175204-90-7;6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid;2-(Trifluoroethoxy)pyridine-5-carboxylic acid;3-Pyridinecarboxylic acid, 6-(2,2,2-trifluoroethoxy)-;MFCD00110708;Maybridge3_005082;MLS000850708;SCHEMBL458559;3-Pyridinecarboxylicacid, 6-(2,2,2-trifluoroethoxy)-;CHEMBL1380017;DTXSID00381725;GZOOLXWQKURRPU-UHFFFAOYSA-N;HMS1445G22;HMS2778O19;Trifluoroethoxypyridinecarboxylicacid;AMY39285;AKOS000263336;AB03442;CCG-251761;PS-6514;IDI1_016469;6-(2,2,2 trifluroethoxy)nicotinic acid;6-(2,2,2 trifluoroethoxy)nicotinic acid;SMR000456725;SY109565;6-(2,2,2-trifluoroethoxy) nicotinic acid;6-(2,2,2-trifluoro-ethoxy)-nicotinic acid;CS-0156777;FT-0620794;EN300-26606;A811926;J-011081;J-517986;6-(2,2,2-Trifiuoroethoxy)pyridine-3-carboxylic acid;6-(2,2,2-trifluoroethoxy)nicotinic acid, AldrichCPR;Z227266802;6-[(2,2,2-Trifluoroethyl)oxy]-3-pyridinecarboxylic acid

Chemical Property of 6-(2,2,2-Trifluoroethoxy)nicotinic acid

Chemical Property:

• Vapor Pressure: 0.00257mmHg at 25°C
• Melting Point: 174 °C
• Refractive Index: 1.477
• Boiling Point: 274.7 °C at 760 mmHg
• PKA: 3.55±0.10(Predicted)
• Flash Point: 120 °C
• PSA: 59.42000
• Density: 1.453 g/cm³
• LogP: 1.72090
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 221.02997754
• Heavy Atom Count: 15
• Complexity: 232

Purity/Quality:

97% ^*data from raw suppliers

6-(2,2,2-Trifluoroethoxy)nicotinicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 22-36/37/38-43
• Safety Statements: 22-26-36/37/39-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=NC=C1C(=O)O)OCC(F)(F)F

Technology Process of 6-(2,2,2-Trifluoroethoxy)nicotinic acid

There total 2 articles about 6-(2,2,2-Trifluoroethoxy)nicotinic 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: 78.0%

6-Chloro-3-pyridinecarboxylic acid (5326-23-8) + 2,2,2-trifluoroethanol (75-89-8) → 6-(2,2,2-trifiuoroethoxy)pyridine-3-carboxylic acid (175204-90-7)

Guidance literature:

6-Chloro-3-pyridinecarboxylic acid; 2,2,2-trifluoroethanol; With sodium hydride; In ISOPROPYLAMIDE; mineral oil; at 90 ℃; for 21h;

With hydrogenchloride; In ISOPROPYLAMIDE; water; mineral oil; at 20 ℃;

Reference yield:

6-(2,2,2-trifluoroethoxy)nicotinic acid methyl ester (287979-27-5) → 6-(2,2,2-trifiuoroethoxy)pyridine-3-carboxylic acid (175204-90-7)

Guidance literature:

6-(2,2,2-trifluoroethoxy)nicotinic acid methyl ester; With water; lithium hydroxide; In tetrahydrofuran; at 20 ℃; for 2h;

With hydrogenchloride; In tetrahydrofuran; water; pH=6;

Reference yield: 56.0%

6-(2,2,2-trifiuoroethoxy)pyridine-3-carboxylic acid (175204-90-7) + 4-(2-amino-3-methylbutanoyl)benzonitrile hydrochloride → N-(1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl)-6-(2,2,2-trifluoroethoxy)nicotinamide

Guidance literature:

6-(2,2,2-trifiuoroethoxy)pyridine-3-carboxylic acid; With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; triethylamine; In N,N-dimethyl-formamide; for 0.166667h;

4-(2-amino-3-methylbutanoyl)benzonitrile hydrochloride; With triethylamine; In water; N,N-dimethyl-formamide; at 20 ℃; for 16h;

upstream raw materials:

6-(2,2,2-trifluoroethoxy)nicotinic acid methyl ester

6-Chloro-3-pyridinecarboxylic acid

2,2,2-trifluoroethanol

Downstream raw materials:

C₂₂H₂₀F₄N₄O₃

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