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940895-85-2

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940895-85-2 Usage

General Description

6-(trifluoromethoxy)nicotinic acid is a chemical compound with the molecular formula C8H5F3NO4. It is a derivative of nicotinic acid, also known as vitamin B3, and contains a trifluoromethoxy group attached to the carbon 6 position of the nicotinic acid core. 6-(trifluoroMethoxy)nicotinic acid is used in organic synthesis and pharmaceutical research, and has potential applications in the development of new drugs and medications. It may also have uses in the field of agrochemicals and crop protection. Additionally, the trifluoromethoxy group can enhance the bioavailability and metabolic stability of pharmaceutical compounds, making it a valuable tool in medicinal chemistry research. Overall, 6-(trifluoromethoxy)nicotinic acid is an important and versatile chemical that has potentially valuable applications in various fields.

Check Digit Verification of cas no

The CAS Registry Mumber 940895-85-2 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 9,4,0,8,9 and 5 respectively; the second part has 2 digits, 8 and 5 respectively.
Calculate Digit Verification of CAS Registry Number 940895-85:
(8*9)+(7*4)+(6*0)+(5*8)+(4*9)+(3*5)+(2*8)+(1*5)=212
212 % 10 = 2
So 940895-85-2 is a valid CAS Registry Number.

940895-85-2SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name 6-(trifluoromethoxy)pyridine-3-carboxylic acid

1.2 Other means of identification

Product number -
Other names 6-(trifluoromethoxy)nicotinic acid

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:940895-85-2 SDS

940895-85-2Synthetic route

2-chloro-6-(trifluoromethoxy)nicotinic acid
1221172-04-8

2-chloro-6-(trifluoromethoxy)nicotinic acid

6-(trifluoromethoxy)nicotinic acid
940895-85-2

6-(trifluoromethoxy)nicotinic acid

Conditions
ConditionsYield
With ammonium formate; palladium 10% on activated carbon In methanol at 55℃; for 16h;81%
With palladium 10% on activated carbon; ammonium formate In methanol at 55℃; for 16h;81%
With palladium 10% on activated carbon; ammonium formate In methanol at 20 - 25℃; for 16h;76%
With ammonium formate; palladium on activated charcoal In methanol at 60℃; for 17h;
6-chloro-2-hydroxypyridine
16879-02-0

6-chloro-2-hydroxypyridine

6-(trifluoromethoxy)nicotinic acid
940895-85-2

6-(trifluoromethoxy)nicotinic acid

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1.1: sodium hydroxide / chloroform / 2.5 h / 0 °C
1.2: 26 h / 20 °C
2.1: antimonypentachloride; antimony(III) fluoride / 3.33 h / 120 °C / Inert atmosphere
3.1: diisopropylamine; n-butyllithium / hexane; tetrahydrofuran / 2.5 h / -78 °C
3.2: 1 h / 20 °C
4.1: n-butyllithium / hexane; tetrahydrofuran / 2 h / -78 °C / Inert atmosphere
4.3: pH 5
5.1: tetrabutyl ammonium fluoride / tetrahydrofuran / 16 h / 0 - 20 °C
6.1: ammonium formate / palladium on activated charcoal / methanol / 17 h / 60 °C
View Scheme
2-chloro-6-(trifluoromethoxy)-5-(trimethylsilyl)pyridine
1221172-02-6

2-chloro-6-(trifluoromethoxy)-5-(trimethylsilyl)pyridine

6-(trifluoromethoxy)nicotinic acid
940895-85-2

6-(trifluoromethoxy)nicotinic acid

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: n-butyllithium / hexane; tetrahydrofuran / 2 h / -78 °C / Inert atmosphere
1.3: pH 5
2.1: tetrabutyl ammonium fluoride / tetrahydrofuran / 16 h / 0 - 20 °C
3.1: ammonium formate / palladium on activated charcoal / methanol / 17 h / 60 °C
View Scheme
Multi-step reaction with 2 steps
1.1: n-butyllithium; 2,2,6,6-tetramethyl-piperidine / hexane; tetrahydrofuran / 2 h / -78 °C
1.3: 20 h / 25 °C
2.1: palladium 10% on activated carbon; ammonium formate / methanol / 16 h / 20 - 25 °C
View Scheme
2-chloro-6-(trifluoromethoxy)-5-(trimethylsilyl)nicotinic acid
1384878-23-2

2-chloro-6-(trifluoromethoxy)-5-(trimethylsilyl)nicotinic acid

6-(trifluoromethoxy)nicotinic acid
940895-85-2

6-(trifluoromethoxy)nicotinic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: tetrabutyl ammonium fluoride / tetrahydrofuran / 16 h / 0 - 20 °C
2: ammonium formate / palladium on activated charcoal / methanol / 17 h / 60 °C
View Scheme
2-chloro-6-(trifluoromethoxy)pyridine
1221171-70-5

2-chloro-6-(trifluoromethoxy)pyridine

6-(trifluoromethoxy)nicotinic acid
940895-85-2

6-(trifluoromethoxy)nicotinic acid

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: diisopropylamine; n-butyllithium / hexane; tetrahydrofuran / 2.5 h / -78 °C
1.2: 1 h / 20 °C
2.1: n-butyllithium / hexane; tetrahydrofuran / 2 h / -78 °C / Inert atmosphere
2.3: pH 5
3.1: tetrabutyl ammonium fluoride / tetrahydrofuran / 16 h / 0 - 20 °C
4.1: ammonium formate / palladium on activated charcoal / methanol / 17 h / 60 °C
View Scheme
Multi-step reaction with 3 steps
1.1: n-butyllithium; diisopropylamine / hexane; tetrahydrofuran / 2 h / -78 °C
1.2: 25 °C
2.1: n-butyllithium; 2,2,6,6-tetramethyl-piperidine / hexane; tetrahydrofuran / 2 h / -78 °C
2.3: 20 h / 25 °C
3.1: palladium 10% on activated carbon; ammonium formate / methanol / 16 h / 20 - 25 °C
View Scheme
2-chloro-6-(trichloromethoxy)pyridine
1221171-69-2

2-chloro-6-(trichloromethoxy)pyridine

6-(trifluoromethoxy)nicotinic acid
940895-85-2

6-(trifluoromethoxy)nicotinic acid

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: antimonypentachloride; antimony(III) fluoride / 3.33 h / 120 °C / Inert atmosphere
2.1: diisopropylamine; n-butyllithium / hexane; tetrahydrofuran / 2.5 h / -78 °C
2.2: 1 h / 20 °C
3.1: n-butyllithium / hexane; tetrahydrofuran / 2 h / -78 °C / Inert atmosphere
3.3: pH 5
4.1: tetrabutyl ammonium fluoride / tetrahydrofuran / 16 h / 0 - 20 °C
5.1: ammonium formate / palladium on activated charcoal / methanol / 17 h / 60 °C
View Scheme
Multi-step reaction with 4 steps
1.1: antimony(III) fluoride; antimonypentachloride / 3 h / 120 - 140 °C
2.1: n-butyllithium; diisopropylamine / hexane; tetrahydrofuran / 2 h / -78 °C
2.2: 25 °C
3.1: n-butyllithium; 2,2,6,6-tetramethyl-piperidine / hexane; tetrahydrofuran / 2 h / -78 °C
3.3: 20 h / 25 °C
4.1: palladium 10% on activated carbon; ammonium formate / methanol / 16 h / 20 - 25 °C
View Scheme
6-chloro-2-pyridone
16879-02-0

6-chloro-2-pyridone

6-(trifluoromethoxy)nicotinic acid
940895-85-2

6-(trifluoromethoxy)nicotinic acid

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: sodium hydroxide / dichloromethane; water / 2 h / 0 °C
1.2: 26 h / 25 °C
2.1: antimony(III) fluoride; antimonypentachloride / 3 h / 120 - 140 °C
3.1: n-butyllithium; diisopropylamine / hexane; tetrahydrofuran / 2 h / -78 °C
3.2: 25 °C
4.1: n-butyllithium; 2,2,6,6-tetramethyl-piperidine / hexane; tetrahydrofuran / 2 h / -78 °C
4.3: 20 h / 25 °C
5.1: palladium 10% on activated carbon; ammonium formate / methanol / 16 h / 20 - 25 °C
View Scheme
6-(trifluoromethoxy)nicotinic acid
940895-85-2

6-(trifluoromethoxy)nicotinic acid

N,O-dimethylhydroxylamine*hydrochloride
6638-79-5

N,O-dimethylhydroxylamine*hydrochloride

N-methoxy-N-methyl-6-(trifluoromethoxy)nicotinamide
1384878-24-3

N-methoxy-N-methyl-6-(trifluoromethoxy)nicotinamide

Conditions
ConditionsYield
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In dichloromethane at 20℃; for 16h;90%
6-(trifluoromethoxy)nicotinic acid
940895-85-2

6-(trifluoromethoxy)nicotinic acid

(6-(trifluoromethoxy)pyridin-3-yl)methanol

(6-(trifluoromethoxy)pyridin-3-yl)methanol

Conditions
ConditionsYield
With borane-THF In tetrahydrofuran at 0 - 20℃;70%
6,7-dimethoxy-4-(piperidin-4-yl)quinazoline
916730-87-5

6,7-dimethoxy-4-(piperidin-4-yl)quinazoline

6-(trifluoromethoxy)nicotinic acid
940895-85-2

6-(trifluoromethoxy)nicotinic acid

[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[6-(trifluoromethoxy)pyridin-3-yl]methanone

[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[6-(trifluoromethoxy)pyridin-3-yl]methanone

Conditions
ConditionsYield
With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃;31%
With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃;31%
6-(trifluoromethoxy)nicotinic acid
940895-85-2

6-(trifluoromethoxy)nicotinic acid

6-(trifluoromethoxy)nicotinaldehyde
1361849-85-5

6-(trifluoromethoxy)nicotinaldehyde

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: triethylamine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / dichloromethane / 16 h / 20 °C
2: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / -78 °C
View Scheme
6-(trifluoromethoxy)nicotinic acid
940895-85-2

6-(trifluoromethoxy)nicotinic acid

A

3-hydroxy-4-(4-isopropylbenzoyl)-1-(6-methylpyridazin-3-yl)-5(R)-(6-(trifluoromethoxy)pyridin-3-yl)-1H-pyrrol-2(5H)-one
1384878-12-9

3-hydroxy-4-(4-isopropylbenzoyl)-1-(6-methylpyridazin-3-yl)-5(R)-(6-(trifluoromethoxy)pyridin-3-yl)-1H-pyrrol-2(5H)-one

B

3-hydroxy-4-(4-isopropylbenzoyl)-1-(6-methylpyridazin-3-yl)-5(S)-(6-(trifluoromethoxy)pyridin-3-yl)-1H-pyrrol-2(5H)-one
1384878-11-8

3-hydroxy-4-(4-isopropylbenzoyl)-1-(6-methylpyridazin-3-yl)-5(S)-(6-(trifluoromethoxy)pyridin-3-yl)-1H-pyrrol-2(5H)-one

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: triethylamine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / dichloromethane / 16 h / 20 °C
2.1: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / -78 °C
3.1: acetic acid / ethanol / 0.25 h / 20 °C
3.2: 24 h / Reflux
4.1: diethylamine / ethanol; carbon dioxide / 25 °C / 112511 Torr / Resolution of racemate
View Scheme
6-(trifluoromethoxy)nicotinic acid
940895-85-2

6-(trifluoromethoxy)nicotinic acid

3-hydroxy-4-(4-isopropylbenzoyl)-1-(6-methylpyridazin-3-yl)-5-(6-(trifluoromethoxy)pyridin-3-yl)-1H-pyrrol-2(5H)-one
1384878-02-7

3-hydroxy-4-(4-isopropylbenzoyl)-1-(6-methylpyridazin-3-yl)-5-(6-(trifluoromethoxy)pyridin-3-yl)-1H-pyrrol-2(5H)-one

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: triethylamine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / dichloromethane / 16 h / 20 °C
2.1: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / -78 °C
3.1: acetic acid / ethanol / 0.25 h / 20 °C
3.2: 24 h / Reflux
View Scheme
6-(trifluoromethoxy)nicotinic acid
940895-85-2

6-(trifluoromethoxy)nicotinic acid

3-hydroxy-1-(6-methylpyridazin-3-yl)-4-{[4-(propan-2-yl)phenyl]carbonyl}-5-[6-(trifluoromethoxy)pyridin-3-yl]-2,5-dihydro-1H-pyrrol-2-one hydrochloride

3-hydroxy-1-(6-methylpyridazin-3-yl)-4-{[4-(propan-2-yl)phenyl]carbonyl}-5-[6-(trifluoromethoxy)pyridin-3-yl]-2,5-dihydro-1H-pyrrol-2-one hydrochloride

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: triethylamine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / dichloromethane / 16 h / 20 °C
2.1: lithium aluminium tetrahydride / tetrahydrofuran / 2 h / -78 °C
3.1: acetic acid / ethanol / 0.25 h / 20 °C
3.2: 24 h / Reflux
4.1: hydrogenchloride / dichloromethane; diethyl ether / 1 h / 20 °C
View Scheme
6-(trifluoromethoxy)nicotinic acid
940895-85-2

6-(trifluoromethoxy)nicotinic acid

N-(1-((6-(trifluoromethoxy)pyridin-3-yl)methyl)-4,5-dihydro-1H-imidazol-2-yl)nitramide

N-(1-((6-(trifluoromethoxy)pyridin-3-yl)methyl)-4,5-dihydro-1H-imidazol-2-yl)nitramide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: borane-THF / tetrahydrofuran / 0 - 20 °C
2: methanesulfonyl chloride; triethylamine / dichloromethane / 0 - 20 °C
3: potassium carbonate / acetonitrile / 5 h / 20 °C
View Scheme
6-(trifluoromethoxy)nicotinic acid
940895-85-2

6-(trifluoromethoxy)nicotinic acid

N-(3-((6-(trifluoromethoxy)pyridin-3-yl)methyl)thiazolidin-2-ylidene)cyanamide

N-(3-((6-(trifluoromethoxy)pyridin-3-yl)methyl)thiazolidin-2-ylidene)cyanamide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: borane-THF / tetrahydrofuran / 0 - 20 °C
2: methanesulfonyl chloride; triethylamine / dichloromethane / 0 - 20 °C
3: potassium carbonate / acetonitrile / 5 h / 20 °C
View Scheme
6-(trifluoromethoxy)nicotinic acid
940895-85-2

6-(trifluoromethoxy)nicotinic acid

3-(chloromethyl)-6-(trifluoromethoxy) pyridine

3-(chloromethyl)-6-(trifluoromethoxy) pyridine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: borane-THF / tetrahydrofuran / 0 - 20 °C
2: methanesulfonyl chloride; triethylamine / dichloromethane / 0 - 20 °C
View Scheme

940895-85-2Relevant articles and documents

Tri- and difluoromethoxylated N-based heterocycles ? Synthesis and insecticidal activity of novel F3CO- and F2HCO-analogues of Imidacloprid and Thiacloprid

Landelle, Gregory,Schmitt, Etienne,Panossian, Armen,Vors, Jean-Pierre,Pazenok, Sergiy,Jeschke, Peter,Gutbrod, Oliver,Leroux, Frédéric R.

, p. 155 - 165 (2017/09/07)

The preparation of F3CO- and F2HCO-analogues of Imidacloprid and Thiacloprid and the evaluation of their biological activity have been performed. For this purpose, a first synthetic approach allowed the preparation of a desired F3CO-containing key intermediate. To allow a facile access to the second F2HCO-containing key intermediate, the difluoromethylation of hydroxylated N-based heterocycles has been developed using difluoromethyl triflate (a liquid non-ODS reagent) under air in aqueous conditions and with very short reaction time. The broad diversity of compatible heterocycles includes a large series of substituted hydroxy-pyridines, but also ?pyrazoles, ?pyrazine, ?pyridazine, and ?quinolines. The couplings of both key intermediates with the required 4,5-dihydro-N-nitro-1H-imidazol-2-amine and [N(Z)]-N-2-thiazolidinylidene-cyanamide were successfully achieved using literature conditions. This work enables the preparation of valuable building blocks, which could lead to the discovery of new bioactive entities.

METHOD FOR THE PREPARATION OF FUNCTIONALIZED TRIHALOMETHOXY SUBSTITUTED PYRIDINES

-

Page/Page column 48, (2010/04/28)

The present invention pertains to a process for the preparation of functionalized trihalomethoxypyridines of formula (I) comprising reacting hydroxypyridines with thiophosgene in the presence of a base; reacting the obtained chlorothionoformiates with elemental chlorine and finally converting trichloromethoxy pyridines to trihalomethoxy pyridines using a fluoride source.

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