Basic information
- Name:
3-Pyridinecarboxylicacid, 5-(trifluoromethyl)-
- Superlist Name:
- 5-(Trifluoromethyl)nicotinic acid
- CAS No.:
131747-40-5
- Molecular Structure:
- Formula:
- C7H4F3NO2
- Molecular Weight:
- 191.11
- Synonyms:
- 5-TrifluoromethylNicotinicacid;5-(trifluoromethyl)pyridine-3-carboxylic acid;5-trifluoromethylinicotinic acid;
- Density:
- 1.485 g/cm3
- Boiling Point:
- 277.494 °C at 760 mmHg
- Flash Point:
- 121.624 °C
- Hazard Symbols:
Xi
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Specification
The 5-(Trifluoromethyl)nicotinic acid, with the CAS registry number 131747-40-5, has the systematic name of 5-(trifluoromethyl)pyridine-3-carboxylic acid. It is a kind of irrritant chemical, and bleongs to the product categories of Pyridines and Carboxylic Acids. And the molecular formula of this chemical is C7H4F3NO2.
The physical properties of 5-(Trifluoromethyl)nicotinic acid are as following: (1)ACD/LogP: 1.14; (2)# of Rule of 5 Violations: 0 ; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 50.19 Å2; (11)Index of Refraction: 1.475; (12)Molar Refractivity: 36.254 cm3; (13)Molar Volume: 128.697 cm3; (14)Polarizability: 14.372×10-24cm3; (15)Surface Tension: 38.586 dyne/cm; (16)Density: 1.485 g/cm3; (17)Flash Point: 121.624 °C; (18)Enthalpy of Vaporization: 54.511 kJ/mol; (19)Boiling Point: 277.494 °C at 760 mmHg; (20)Vapour Pressure: 0.002 mmHg at 25°C.
Uses of 5-(Trifluoromethyl)nicotinic acid: It can react with carbon dioxide to produce 5-trifluoromethyl-nicotinic acid. This reaction will need reagent lithium tributylmagnesiate, and the solvent toluene. The reaction time is 15 minutes with temperature of -75°C, and the yield is about 33%.
nicotinic acid.jpg)
You can still convert the following datas into molecular structure:
(1)SMILES: c1c(cncc1C(F)(F)F)C(=O)O
(2)InChI: InChI=1/C7H4F3NO2/c8-7(9,10)5-1-4(6(12)13)2-11-3-5/h1-3H,(H,12,13)
(3)InChIKey: RKFDCELCLIZRRH-UHFFFAOYAQ
