Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >Organic Intermediate>Pharmaceutical Intermediates>Organic Intermediates
6-(Trifluoromethyl)nicotinic acid structure
6-(Trifluoromethyl)nicotinic acid structure

6-(Trifluoromethyl)nicotinic acid

Iupac Name:6-(trifluoromethyl)pyridine-3-carboxylic acid
CAS No.: 231291-22-8
Molecular Weight:191.109
Modify Date.: 2022-11-22 15:54

In a 10L three-necked flask was charged water 1420g, sulfuric acid 2440g, glacial acetic acid 150mL slowly added 6- (trifluoromethyl) nicotinonitrile 870g (5mol).Reflux overnight reaction.Cool, add ice and cool with ice-brine to precipitate a white solid.The filtrate was extracted with ethyl acetate. The organic phases were combined, washed twice with water and the organic phase was dried to dryness and acid-washed to give 930 g of 6-(trifluoromethyl)-3-picolinic acid as a beige solid. The yield was 97.3percent.In a 10 L three-necked flask, 1420 g of water, 2440 g of sulfuric acid and 150 mL of glacial acetic acid were added, and 870 g (5 mol) of 6- (trifluoromethyl) nicotinonitrile was added slowly.Reflux overnight reaction. Cooling, adding ice cubes, and cooling with ice brine, precipitating a white solid was filtered, the filtrate was extracted with ethyl acetate, the organic phases were combined, washed twice with water, the organic phase was dried and swirled, The residue was acid washed to give 930 g of 5- (trifluoromethyl) picolinic acid as an off-white solid in a yield of 97.3percent.In a 10 L three-necked flask, 1420 g of water, 2440 g of sulfuric acid, and 150 mL of glacial acetic acid were added, and 870 g (5 mol) of 6-(trifluoromethyl)nicotinonitrile was slowly added thereto.The reaction was refluxed overnight.The temperature was lowered, ice was added, and cooled with iced brine to precipitate a white solid.After filtration, the filtrate was extracted with ethyl acetate. The organic phases were combined and washed twice with water. The organic phase was dried by rotary evaporation and the acid eluted to give 930 g of 6-(trifluoromethyl)picolinic acid as an off-white solid. The yield was 97.3percent.

View more+
1. Names and Identifiers
1.1 Name
6-(Trifluoromethyl)nicotinic acid
1.2 Synonyms

2-(trifluoromethyl)pyridine-5-carboxylic acid 2-TRIFLUOROMETHYL-5-PYRIDINECARBOXYLIC ACID 3-Pyridinecarboxylic acid, 6-(trifluoromethyl)- 3-Pyridinecarboxylicacid, 6-(trifluoroMethyl)- 6- threefluorine Methylnicotinate 6-(Trifluoromethyl)-3-pyridinecarboxylic acid 6-(TRIFLUOROMETHYL)PYRIDINE-3-CARBOXYLIC ACID 6-(Trifluoromethyl)pyridine-3-carboxylic acid, 5-Carboxy-2-(trifluoromethyl)pyridine 6-Trifluoromethylnicotic acid 6-Trifluoromethyl-nicotinic acid MFCD00792430 RARECHEM AL BO 1001 T6NJ BXFFF EVQ

1.3 CAS No.
1.4 CID
1.6 Molecular Formula
C7H4F3NO2 (isomer)
1.7 Inchi
1.8 InChkey
1.9 Canonical Smiles
1.10 Isomers Smiles
2. Properties
2.1 Density
2.1 Melting point
2.1 Boiling point
259.3 °C at 760 mmHg
2.1 Refractive index
2.1 Flash Point
110.6 °C
2.1 Precise Quality
2.1 PSA
2.1 logP
2.1 Appearance
off-white solid
2.2 Storage
Ambient temperatures.
2.3 Chemical Properties
White solid 6-(Trifluoromethyl)nicotinic acidSupplier
2.4 pKa
2.5 StorageTemp
Inert atmosphere,Room Temperature
3. Safety and Handling
3.1 Symbol
3.1 Hazard Codes
3.1 Signal Word
3.1 Risk Statements
3.1 Safety Statements
3.1 Hazard Class
3.1 Hazard Declaration
NONH for all modes of transport
3.1 Caution Statement
P261-P305 + P351 + P338
3.1 WGK Germany
3.1 Specification

The 6-(Trifluoromethyl)nicotinic acid, with its cas register number 231291-22-8, has its IUPAC name of 6-(trifluoromethyl)pyridine-3-carboxylate. This is a kiod of white solid, and its product categories are various, including nitrogen cyclic compounds; pyridine series; acids and derivatives; heterocycles; aromatic carboxylic acids, amides, anilides, anhydrides & salts; pyridine; niacin; pyridines derivates; heterocycle; carboxylic acids; building blocks. It can be used in liquid monomer, pharmaceutical synthesis.

The physical properties of this chemical could be summarized as: (1)ACD/LogP: 1.28? ; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 3; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 50.19 ; (10)Index of Refraction: 1.475; (11)Molar Refractivity: 36.254 cm3; (12)Molar Volume: 128.697 cm3; (13)Polarizability: 14.372×10-24 cm3; (14)Surface Tension: 38.586 dyne/cm; (15)Density: 1.485 g/cm3; (16)Flash Point: 110.634 °C; (17)Enthalpy of Vaporization: 52.505 kJ/mol; (18)Boiling Point: 259.322 °C at 760 mmHg ; (19)Vapour Pressure: 0.007 mmHg at 25°C.

When you are using this chemical, you should be very cautious. This is irritant to eyes, respiratory system and skin, and it may cause inflammation to the skin or other mucous membranes. So you should take the following instructions while using. Wear suitable protective clothing and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. You could also go to WGK Germany? 3 to obtain more safety information.

Additionally, you could convert the following datas information into the molecular structure:
(1)Canonical SMILES: C1=CC(=NC=C1C(=O)[O-])C(F)(F)F
(2)InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)5-2-1-4(3-11-5)6(12)13/h1-3H,(H,12,13)/p-1?


2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Signal word


Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.


P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.


P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.


P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification


7. Other Information
7.0 Chemical Properties
White solid
7.1 Uses
6-Trifluoromethyl Nicotinic Acid can be prepared to use Raf inhibitors to treat cancer.
8. Computational chemical data
  • Molecular Weight: 191.109g/mol
  • Molecular Formula: C7H4F3NO2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.3
  • Exact Mass: 191.01941286
  • Monoisotopic Mass: 191.01941286
  • Complexity: 204
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 6
  • Topological Polar Surface Area: 50.2
  • Heavy Atom Count: 13
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
9. Recommended Suppliers
Global214SuppliersView all >>
  • Products:PMK ethyl glycidate,28578-16-7 ,bmk,5449-12-7,71368-80-4,bromazolam
  • Tel:0371-60331257-+8613191730655
cas231291-22-8 6-(Trifluoromethyl)nicotinic acid the factory offers the lowest price
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 10 USD/kg
  • Time: 2023/06/02
  • Products:Pharma &Food Intermediates Water Treatment Chemicals Industrial Specialties Fine Chemicals
  • Tel:86-27-85835203
6-(Trifluoromethyl)nicotinic acid
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 9.90 USD/kg
  • Time: 2023/06/02
  • Products:Pharmaceutical, chemical technology research and development
  • Tel:086-0532-80960264
6-(Trifluoromethyl)nicotinic acid
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 1 USD/kilogram
  • Time: 2023/06/02
  • Products:Chemical products
  • Tel:86-571-88938639
6-(Trifluoromethyl)nicotinic acid
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 1 USD/kilogram
  • Time: 2023/06/02
  • Products:Veterinary products,Nutrition products,Agrochemicals,Active pharmaceutical Ingredients,Custom systhesis,Contract manufacturing
  • Tel:86-571-85829052
3-Pyridinecarboxylicacid, 6-(trifluoromethyl)-
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 100 USD/kilogram
  • Time: 2023/05/31
10. Realated Product Infomation