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Cas Database |
| Name |
3-Chloro-5-trifluoromethylpyridine-2-carbonitrile |
EINECS | N/A |
| CAS No. | 80194-70-3 | Density | 1.51 g/cm3 |
| PSA | 36.68000 | LogP | 2.62548 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C7H2ClF3N2 | Boiling Point | 250.4 °C at 760 mmHg |
| Molecular Weight | 206.554 | Flash Point | 105.2 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
2-Pyridinecarbonitrile, 3-chloro-5-(trifluoromethyl)-; |
Article Data | 16 |
3-Chloro-5-trifluoromethylpyridine-2-carbonitrile Synthetic route
- 69045-84-7
2,3-dichloro-5-trifluoromethylpyridine
- 80194-70-3
3-chloro-2-cyano-5-(trifluoromethyl)pyridine
| Conditions | Yield |
|---|---|
| Stage #1: 2,3-dichloro-5-trifluoromethylpyridine With dmap In acetone for 5h; Reflux; Large scale; Stage #2: potassium cyanide In dichloromethane; water at 10℃; for 2h; Large scale; | 91% |
| dmap In acetonitrile at 84℃; for 10h; Conversion of starting material; |
- 72537-17-8
2-fluoro-3-chloro-5-(trifluoromethyl)pyridine
- 80194-70-3
3-chloro-2-cyano-5-(trifluoromethyl)pyridine
| Conditions | Yield |
|---|---|
| With potassium cyanide; Aliquat 336 In water at 30℃; for 5h; | 90% |
| With sodium cyanide; tetrabutylammomium bromide at 20 - 25℃; for 23h; | 82% |
- 773837-37-9
sodium cyanide
- 72537-17-8
2-fluoro-3-chloro-5-(trifluoromethyl)pyridine
- 80194-70-3
3-chloro-2-cyano-5-(trifluoromethyl)pyridine
| Conditions | Yield |
|---|---|
| Stage #1: 2-fluoro-3-chloro-5-(trifluoromethyl)pyridine With dmap In acetone for 5h; Reflux; Large scale; Stage #2: sodium cyanide In chloroform; water at 20℃; for 2.5h; Large scale; | 89% |
| dmap In water; propiononitrile at 20℃; for 5h; | 83% |
| With tetrabutylammomium bromide In water; dimethyl sulfoxide at 45 - 50℃; Concentration; | 74.3% |
| With N-benzyl-N,N,N-triethylammonium chloride at 20℃; for 10h; Temperature; | 46.7 g |
- 75806-84-7
2-bromo-3-chloro-5-(trifluoromethyl)pyridine
- 788104-34-7, 25733-05-5
lithium cyanide
- 80194-70-3
3-chloro-2-cyano-5-(trifluoromethyl)pyridine
| Conditions | Yield |
|---|---|
| Stage #1: 2-bromo-3-chloro-5-(trifluoromethyl)pyridine With 4-pyrrolidin-1-ylpyridine In ethanol for 6h; Reflux; Large scale; Stage #2: lithium cyanide In water; 1,2-dichloro-ethane at 80℃; for 2h; Large scale; | 88.1% |
- 107-06-2
1,2-dichloro-ethane
- 72537-17-8
2-fluoro-3-chloro-5-(trifluoromethyl)pyridine
A
- 110-61-2
butanedinitrile
B
- 80194-70-3
3-chloro-2-cyano-5-(trifluoromethyl)pyridine
| Conditions | Yield |
|---|---|
| With dmap In water at 75 - 78℃; for 12h; Reagent/catalyst; Temperature; | A 81.8% B 86.7% |
- 74-90-8
hydrogen cyanide
- 69045-84-7
2,3-dichloro-5-trifluoromethylpyridine
- 80194-70-3
3-chloro-2-cyano-5-(trifluoromethyl)pyridine
| Conditions | Yield |
|---|---|
| Stage #1: 2,3-dichloro-5-trifluoromethylpyridine With triethylamine In methanol for 4h; Reflux; Large scale; Stage #2: hydrogen cyanide In dichloromethane; water at 0℃; for 3h; Large scale; | 85.7% |
- 151-50-8
potassium cyanide
- 72537-17-8
2-fluoro-3-chloro-5-(trifluoromethyl)pyridine
- 80194-70-3
3-chloro-2-cyano-5-(trifluoromethyl)pyridine
| Conditions | Yield |
|---|---|
| In dimethyl sulfoxide at 30℃; for 0.833333h; | 84% |
- 143-33-9
sodium cyanide
- 69045-84-7
2,3-dichloro-5-trifluoromethylpyridine
- 80194-70-3
3-chloro-2-cyano-5-(trifluoromethyl)pyridine
| Conditions | Yield |
|---|---|
| Stage #1: 2,3-dichloro-5-trifluoromethylpyridine With dmap In propiononitrile Heating / reflux; Stage #2: sodium cyanide In water; propiononitrile for 5h; | 75.7% |
- 773837-37-9
sodium cyanide
- 69045-84-7
2,3-dichloro-5-trifluoromethylpyridine
- 80194-70-3
3-chloro-2-cyano-5-(trifluoromethyl)pyridine
| Conditions | Yield |
|---|---|
| Stage #1: 2,3-dichloro-5-trifluoromethylpyridine; dmap In propiononitrile for 5h; Heating / reflux; Stage #2: sodium cyanide In water at 15℃; for 5h; | 73% |
| dmap In 1,2-dimethoxyethane at 85℃; for 4h; Conversion of starting material; | |
| dmap In acetonitrile at 82℃; for 21h; Conversion of starting material; | |
| dmap In propiononitrile at 98℃; for 10.5h; Conversion of starting material; | |
| In N,N-dimethyl-formamide at 120℃; for 8h; |
- 10442-39-4
tetra-n-butylammonium cyanide
- 69045-84-7
2,3-dichloro-5-trifluoromethylpyridine
- 80194-70-3
3-chloro-2-cyano-5-(trifluoromethyl)pyridine
| Conditions | Yield |
|---|---|
| dmap In propiononitrile at 98℃; for 4h; Conversion of starting material; |
3-Chloro-5-trifluoromethylpyridine-2-carbonitrile Specification
The 3-Chloro-2-cyano-5-(trifluoromethyl)pyridine, with the CAS registry number 80194-70-3, is also known as 2-Pyridinecarbonitrile, 3-chloro-5-(trifluoromethyl)-. This chemical's molecular formula is C7H2ClF3N2 and molecular weight is 206.5524. What's more, its systematic name is 3-Chloro-5-(trifluoromethyl)pyridine-2-carbonitrile.
Physical properties about 3-Chloro-2-cyano-5-(trifluoromethyl)pyridine are: (1)ACD/LogP: 2.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.89; (4)ACD/LogD (pH 7.4): 2.89; (5)ACD/BCF (pH 5.5): 92.08; (6)ACD/BCF (pH 7.4): 92.08; (7)ACD/KOC (pH 5.5): 886.28; (8)ACD/KOC (pH 7.4): 886.28; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 36.68 Å2; (13)Index of Refraction: 1.482; (14)Molar Refractivity: 38.93 cm3; (15)Molar Volume: 136.4 cm3; (16)Polarizability: 15.43×10-24 cm3; (17)Surface Tension: 42.1 dyne/cm; (18)Density: 1.51 g/cm3; (19)Flash Point: 105.2 °C; (20)Enthalpy of Vaporization: 48.76 kJ/mol; (21)Boiling Point: 250.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0218 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc1cc(cnc1C#N)C(F)(F)F
(2) InChI: InChI=1/C7H2ClF3N2/c8-5-1-4(7(9,10)11)3-13-6(5)2-12/h1,3H
(3) InChIKey: FUPKVFJSGNZICR-UHFFFAOYAT
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