Basic information
- Name:
Pyridine,2,6-dichloro-4-(trifluoromethyl)-
- Superlist Name:
- 2,6-Dichloro-4-(trifluoromethyl)pyridine
- CAS No.:
39890-98-7
- Molecular Structure:
- Formula:
- C6H2Cl2F3N
- Molecular Weight:
- 215.99
- Synonyms:
- Pyridine, 2,6-dichloro-4-(trifluoromethyl)-;2,6-Dichloro-4-trifluoromethylpyridine;
- Density:
- 1.542 g/cm3
- Boiling Point:
- 200.1 °C at 760 mmHg
- Flash Point:
- 74.8 °C
- Hazard Symbols:
T, 
F, 
Xi- Risk Codes:
- 36/37/38-25
- Safety Description:
- 26-36/37/39-45 Details
- Transport Information:
- UN 2810
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Specification
The 2,6-Dichloro-4-(trifluoromethyl)pyridine, with the CAS registry number 39890-98-7, is also called Pyridine, 2,6-dichloro-4-(trifluoromethyl)-. It belongs to the following product categories: Pyridines; Chemical Synthesis; Halogenated Heterocycles; Heterocyclic Building BlocksHeterocyclic Building Blocks; New Products for Chemical Synthesis. And the molecular formula of the chemical is C6H2Cl2F3N.
The characteristics of 2,6-Dichloro-4-(trifluoromethyl)pyridine are as followings: (1)ACD/LogP: 3.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.04; (4)ACD/LogD (pH 7.4): 3.04; (5)ACD/BCF (pH 5.5): 120.64; (6)ACD/BCF (pH 7.4): 120.64; (7)ACD/KOC (pH 5.5): 1075.36; (8)ACD/KOC (pH 7.4): 1075.36; (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: 1.47; (14)Molar Refractivity: 39.11 cm3; (15)Molar Volume: 140 cm3; (16)Polarizability: 15.5×10-24cm3; (17)Surface Tension: 30.9 dyne/cm; (18)Density: 1.542 g/cm3; (19)Flash Point: 74.8 °C; (20)Enthalpy of Vaporization: 41.84 kJ/mol; (21)Boiling Point: 200.1 °C at 760 mmHg; (22)Vapour Pressure: 0.468 mmHg at 25°C.
Preparation of 2,6-Dichloro-4-(trifluoromethyl)pyridine: This chemical can be prepared by 4-trifluoromethyl-3H-pyridine-2,6-dione. The reaction will need reagent POCl3. The reaction time is 10 hours with heating, and the yield is about 30%.
Uses of 2,6-Dichloro-4-(trifluoromethyl)pyridine: It can react with N-Tosyl-3-indolylboronic acid to produce 4-trifluoromethyl-2,6-bis[3'-(N-toluenesulfonylindolyl)]pyridine. This reaction will need reagent Pd(PPh3)4 and aq. Na2CO3, and the menstruum methanol and benzene. And the yield is about 65%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c1cc(Cl)nc(Cl)c1
(2)InChI: InChI=1/C6H2Cl2F3N/c7-4-1-3(6(9,10)11)2-5(8)12-4/h1-2H
(3)InChIKey: KVNQWVYYVLCZKK-UHFFFAOYAV
