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3-Trifluoromethylpyridine

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Name

3-Trifluoromethylpyridine

EINECS 223-268-2
CAS No. 3796-23-4 Density 1.266 g/cm3
PSA 12.89000 LogP 2.10040
Solubility N/A Melting Point N/A
Formula C6H4F3N Boiling Point 127.769 °C at 760 mmHg
Molecular Weight 147.1 Flash Point 31.074 °C
Transport Information UN 1992 3/PG 3 Appearance colorless or pale yellow liquid
Safety 26-45-37-36 Risk Codes 25-36/37/38-11
Molecular Structure Molecular Structure of 3796-23-4 (3-Trifluoromethylpyridine) Hazard Symbols ToxicT,IrritantXi,FlammableF
Synonyms

3-(Trifluoromethyl)pyridine;

Article Data 40

3-Trifluoromethylpyridine Specification

3-Trifluoromethylpyridine, with the CAS registry number 3796-23-4, is also named as Pyridine,3-(trifluoromethyl)-. It belongs to the product categories of Pyridine; Heterocyclic Compounds; C6; Heterocyclic Building Blocks; Pyridines. Its EINECS number is 223-268-2. This chemical's molecular formula is C6H4F3N and molecular weight is 147.10. What's more, its systematic name is 3-Trifluoromethylpyridine. This chemical is stable at common pressure and temperature, and it should be sealed and stored in a ventilated and dry place. Moreover, it should be protected from light.

Physical properties of 3-Trifluoromethylpyridine are: (1)ACD/LogP: 1.699; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.70; (4)ACD/LogD (pH 7.4): 1.70; (5)ACD/BCF (pH 5.5): 11.50; (6)ACD/BCF (pH 7.4): 11.52; (7)ACD/KOC (pH 5.5): 199.79; (8)ACD/KOC (pH 7.4): 200.19; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 12.89 Å2; (13)Index of Refraction: 1.419; (14)Molar Refractivity: 29.324 cm3; (15)Molar Volume: 116.168 cm3; (16)Polarizability: 11.625×10-24cm3; (17)Surface Tension: 24.6 dyne/cm; (18)Density: 1.266 g/cm3; (19)Flash Point: 31.074 °C; (20)Enthalpy of Vaporization: 35.042 kJ/mol; (21)Boiling Point: 127.769 °C at 760 mmHg; (22)Vapour Pressure: 13.3 mmHg at 25°C.

Preparation: this chemical can be prepared by nicotinic acid at the temperature of 170 - 190 °C. This reaction will need reagent MoF6 with the reaction time of 40 hours. The yield is about 69%.

3-Trifluoromethylpyridine can be prepared by nicotinic acid at the temperature of 170 - 190 °C

Uses of 3-Trifluoromethylpyridine: it can be used to produce 3-trifluoromethyl-N-(trimethylsilylmethyl)pyridinium triflate at the ambient temperature. It will need solvent CH2Cl2. The yield is about 99%.

3-Trifluoromethylpyridine can be used to produce 3-trifluoromethyl-N-(trimethylsilylmethyl)pyridinium triflate at the ambient temperature

When you are using this chemical, please be cautious about it as the following:
This chemical is toxic if swallowed and is irritating to eyes, respiratory system and skin. It is flammable. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing and gloves. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(cnc1)C(F)(F)F
(2)Std. InChI: InChI=1S/C6H4F3N/c7-6(8,9)5-2-1-3-10-4-5/h1-4H
(3)Std. InChIKey: JTZSFNHHVULOGJ-UHFFFAOYSA-N 

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