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CAS No.: | 205444-22-0 |
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Name: | 2-Chloro-4-iodo-6-(trifluoromethyl)pyridine |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C6H2ClF3IN |
Molecular Weight: | 307.441 |
Synonyms: | Pyridine, 2-chloro-4-iodo-6-(trifluoromethyl)-; |
Density: | 2.047 g/cm3 |
Melting Point: | 94-95℃ |
Boiling Point: | 230.469 °C at 760 mmHg |
Flash Point: | 93.185 °C |
PSA: | 12.89000 |
LogP: | 3.35840 |
2-chloro-6-trifluoromethylpyridine
2-chloro-4-iodo-6-(trifluoromethyl)pyridine
Conditions | Yield |
---|---|
With n-butyllithium; iodine; diisopropylamine In tetrahydrofuran; hexane 1.) -100 deg C, 2 h; 2.) -100 -> -80 deg C, 30 min; | 92% |
Stage #1: 2-chloro-6-trifluoromethylpyridine With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -100℃; for 2h; Inert atmosphere; Stage #2: With iodine In tetrahydrofuran; hexane at -78℃; for 1h; Inert atmosphere; Stage #3: With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -78℃; for 3h; Inert atmosphere; | 42% |
Multi-step reaction with 2 steps 1.1: lithium diisopropyl amide / tetrahydrofuran / 1 h / -78 °C / Inert atmosphere 1.2: -78 - 20 °C 2.1: lithium diisopropyl amide / tetrahydrofuran / 1 h / -78 °C / Inert atmosphere View Scheme |
2-chloro-3-iodo-6-(trifluoromethyl)pyridine
2-chloro-4-iodo-6-(trifluoromethyl)pyridine
Conditions | Yield |
---|---|
Stage #1: 2-chloro-3-iodo-6-(trifluoromethyl)pyridine With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -75℃; for 0.75h; Stage #2: With hydrogenchloride In tetrahydrofuran; hexane at 25℃; Further stages.; | 83% |
With lithium diisopropyl amide In tetrahydrofuran at -78℃; for 1h; Inert atmosphere; | 81% |
6-chloro-3-iodo-2-(trifluoromethyl)pyridine
2-chloro-4-iodo-6-(trifluoromethyl)pyridine
Conditions | Yield |
---|---|
With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -75 - -72℃; for 1.83333h; | 69% |
Conditions | Yield |
---|---|
With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 18h; Inert atmosphere; | 11 mg |
2-chloro-6-trifluoromethylpyridine
A
6-chloro-3-iodo-2-(trifluoromethyl)pyridine
B
2-chloro-4-iodo-6-(trifluoromethyl)pyridine
Conditions | Yield |
---|---|
Stage #1: 2-chloro-6-trifluoromethylpyridine With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -100℃; for 2h; Inert atmosphere; Stage #2: With iodine In tetrahydrofuran; hexane at -78℃; for 1h; |
5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
2-chloro-4-iodo-6-(trifluoromethyl)pyridine
Conditions | Yield |
---|---|
With potassium phosphate; trans-diacetylpalladium(II) bis(dicyclohexylamine) In ethanol at 20℃; for 18h; Inert atmosphere; | 93% |
With potassium phosphate; trans-diacetylpalladium(II) bis(dicyclohexylamine) In ethanol at 20℃; for 18h; Suzuki Coupling; Inert atmosphere; | 93% |
4-fluoroboronic acid
2-chloro-4-iodo-6-(trifluoromethyl)pyridine
Conditions | Yield |
---|---|
With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In 1,4-dioxane; water for 1.5h; Reflux; | 90% |
chloro-trimethyl-silane
2-chloro-4-iodo-6-(trifluoromethyl)pyridine
Conditions | Yield |
---|---|
With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -75℃; | 86% |
4-methoxy-benzylamine
2-chloro-4-iodo-6-(trifluoromethyl)pyridine
Conditions | Yield |
---|---|
With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; caesium carbonate In toluene at 100℃; for 3h; Inert atmosphere; | 82.51% |
carbon dioxide
2-chloro-4-iodo-6-(trifluoromethyl)pyridine
Conditions | Yield |
---|---|
Stage #1: 2-chloro-4-iodo-6-(trifluoromethyl)pyridine With n-butyllithium; butyl magnesium bromide In tetrahydrofuran; hexane at 0℃; for 0.0833333h; Stage #2: carbon dioxide In tetrahydrofuran; hexane Stage #3: With hydrogenchloride In tetrahydrofuran; hexane Further stages.; | 74% |
Stage #1: 2-chloro-4-iodo-6-(trifluoromethyl)pyridine With n-butyllithium In tetrahydrofuran; hexane at -75 - -72℃; for 0.333333h; Stage #2: carbon dioxide In tetrahydrofuran; hexane at 20℃; | 56% |
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The systematic name of 2-Chloro-4-iodo-6-(trifluoromethyl)pyridine is 2-chloro-4-iodo-6-(trifluoromethyl)pyridine. With the CAS registry number 205444-22-0, it is also named as Pyridine, 2-chloro-4-iodo-6-(trifluoromethyl)-. In addition, its molecular formula is C6H2ClF3IN and molecular weight is 307.4395.
The other characteristics of 2-Chloro-4-iodo-6-(trifluoromethyl)pyridine can be summarized as: (1)ACD/LogP: 3.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 101; (6)ACD/BCF (pH 7.4): 101; (7)ACD/KOC (pH 5.5): 947; (8)ACD/KOC (pH 7.4): 947; (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: 1.54; (14)Molar Refractivity: 47.126 cm3; (15)Molar Volume: 150.191 cm3; (16)Polarizability: 18.682×10-24cm3; (17)Surface Tension: 36.875 dyne/cm; (18)Density: 2.047 g/cm3; (19)Flash Point: 93.185 °C; (20)Enthalpy of Vaporization: 44.813 kJ/mol; (21)Boiling Point: 230.469 °C at 760 mmHg; (22)Vapour Pressure: 0.1 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Ic1cc(nc(Cl)c1)C(F)(F)F
(2)InChI: InChI=1/C6H2ClF3IN/c7-5-2-3(11)1-4(12-5)6(8,9)10/h1-2H
(3)InChIKey: JHKQSKCFLAXPKK-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C6H2ClF3IN/c7-5-2-3(11)1-4(12-5)6(8,9)10/h1-2H
(5)Std. InChIKey: JHKQSKCFLAXPKK-UHFFFAOYSA-N