Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >   /  Organic Intermediate  /  Pharmaceutical Intermediates  /  Organic Intermediates  /  Pharmaceutical  /  Syntheses Material 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
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.
231291-22-8
1.4 CID
2777551
1.5 EINECS(EC#)
000-000-0
1.6 Molecular Formula
C7H4F3NO2 (isomer)
1.7 Inchi
InChI=1S/C7H4F3NO2/c8-7(9,10)5-2-1-4(3-11-5)6(12)13/h1-3H,(H,12,13)
1.8 InChkey
JNYLMODTPLSLIF-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC(=NC=C1C(=O)O)C(F)(F)F
1.10 Isomers Smiles
C1=CC(=NC=C1C(=O)O)C(F)(F)F
2. Properties
3.1 Density
1.484
3.1 Melting point
193-197℃
3.1 Boiling point
259.3 °C at 760 mmHg
3.1 Refractive index
1.475
3.1 Flash Point
110.6 °C
3.1 Vapour pressure
0.007mmHg at 25°C
3.1 Precise Quality
191.01900
3.1 PSA
50.19000
3.1 logP
1.79860
3.1 Appearance
off-white solid
3.2 Chemical Properties
White solid 6-(Trifluoromethyl)nicotinic acidSupplier
3.3 pKa
2.96±0.10(Predicted)
3.4 StorageTemp
Inert atmosphere,Room Temperature
3. Use and Manufacturing
4.1 Storage
Ambient temperatures.
4. Safety and Handling
5.1 Symbol
GHS07
5.1 Hazard Codes
Xi
5.1 Signal Word
Warning
5.1 Risk Statements
R36/37/38
5.1 Safety Statements
S26;S36
5.1 Hazard Class
IRRITANT
5.1 Hazard Declaration
H315-H319-H335
5.1 RIDADR
NONH for all modes of transport
5.1 Caution Statement
P261-P305 + P351 + P338
5.1 WGK Germany
3
5.1 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?
(3)InChIKey: JNYLMODTPLSLIF-UHFFFAOYSA-M?

5. MSDS

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

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

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.

Response

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.

Storage

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

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. Other Information
8.0 Chemical Properties
White solid
8.1 Uses
6-Trifluoromethyl Nicotinic Acid can be prepared to use Raf inhibitors to treat cancer.
9. 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
10. Recommended Suppliers
Global211SuppliersView all >>
  • Products:Pharmaceutical, chemical technology research and development
  • Tel:086-0532-80960264
  • Email:derek@believechem.com
6-(Trifluoromethyl)nicotinic acid
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 1 USD/kilogram
  • Time: 2022/05/27
Inquire
  • Products:Chemical products
  • Tel:86-571-88938639
  • Email:sales-gc@chinadayangchem.com
6-(Trifluoromethyl)nicotinic acid
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 1 USD/kilogram
  • Time: 2022/04/28
Inquire
  • Products:Veterinary products,Nutrition products,Agrochemicals,Active pharmaceutical Ingredients,Custom systhesis,Contract manufacturing
  • Tel:86-571-85829052
  • Email:market@royalpharms.com
3-Pyridinecarboxylicacid, 6-(trifluoromethyl)-
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 100 USD/kilogram
  • Time: 2022/05/13
Inquire
  • Products:We ZERchem, facing global High-tech pharmaceutical raw materials, high value-added new type intermediates fine chemicals custom synthesis, scale-up production and rare chemicals trade.
  • Tel:+86-571-82512721
  • Email:sales@zeerrui.com
6-(Trifluoromethyl)nicotinic acid manufacture
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2022/05/28
Inquire
  • Products:1451-82-7 236117-38-7 49851-31-2 124878-55-3 20388-87-8 22374-89-6 28578-16-7 52190-28-0 2836-82-0 288573-56-8 20320-59-6
  • Tel:+86-311-89278944
  • Email:aileen@whby-chem.com
6-(Trifluoromethyl)nicotinic acid
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2022/05/25
Inquire