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| CAS No.: | 33252-28-7 |
|---|---|
| Name: | 6-Chloronicotinonitrile |
| Article Data: | 19 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H3ClN2 |
| Molecular Weight: | 138.556 |
| Synonyms: | Nicotinonitrile,6-chloro- (8CI);2-Chloro-5-cyanopyridine;2-Chloro-5-pyridinecarbonitrile;5-Cyano-2-chloropyridine;6-Chloro-3-cyanopyridine;6-Chloro-3-pyridinecarbonitrile;6-chloropyridine-3-carbonitrile; |
| EINECS: | -0 |
| Density: | 1.33 g/cm3 |
| Melting Point: | 113-116 °C |
| Boiling Point: | 236.4 °C at 760 mmHg |
| Flash Point: | 96.8 °C |
| Solubility: | Insoluble in water, soluble in carbon tetrachloride, toluene and other solvents |
| Appearance: | Yellow to brown crystal |
| Hazard Symbols: |
 Xn, T, Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36-36/37/39-37 |
| PSA: | 36.68000 |
| LogP: | 1.60668 |
- 483366-12-7(2S,4R)-1-Boc-2-cyano-4-hydroxypyrrolidine
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- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
- 852475-26-4MC1568
- 23100-12-1
6-chloronicotinylaldehyde
- 33252-28-7
6-chloronicotinonitrile
| Conditions | Yield |
|---|---|
| With hydroxylamine hydrochloride; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine In ethyl acetate; N,N-dimethyl-formamide at 100℃; | 96% |
- 94805-52-4
6-hydroxy-3-pyridinecarbonitrile
- 33252-28-7
6-chloronicotinonitrile
| Conditions | Yield |
|---|---|
| With thionyl chloride; N,N-dimethyl-formamide Chlorination; | 95% |
- 6271-78-9
6-chloro-3-pyridinecarboxamide
- 33252-28-7
6-chloronicotinonitrile
| Conditions | Yield |
|---|---|
| With trichlorophosphate In chloroform for 2.5h; Heating; | 88% |
| With chloroform; trichlorophosphate | |
| With trichlorophosphate In chloroform; water | 10.3 g (83 %) |
| With 1,3,5-trichloro-2,4,6-triazine In N,N-dimethyl-formamide at 0℃; for 2h; |
- 170727-01-2
6-chloronicotinaldehyde oxime
- 33252-28-7
6-chloronicotinonitrile
| Conditions | Yield |
|---|---|
| With pyridinium chlorochromate In chloroform for 3h; Reflux; | 88% |
| Conditions | Yield |
|---|---|
| With oxygen; copper(II) trifluoroacetate In dimethyl sulfoxide at 110℃; for 19h; Sealed tube; Green chemistry; | 80% |
- 35520-41-3
trans-3-dimethylaminoacrylonitrile
- 33252-28-7
6-chloronicotinonitrile
| Conditions | Yield |
|---|---|
| In hydrogenchloride; water; N,N-dimethyl-formamide | 77.7% |
- 39891-13-9
2-(6-chloropyridin-3-yl)acetic acid
- 33252-28-7
6-chloronicotinonitrile
| Conditions | Yield |
|---|---|
| With oxygen; copper(II) trifluoroacetate; urea In dimethyl sulfoxide at 110℃; for 19h; Green chemistry; | 75% |
- 53939-30-3
5-bromo-2-chloropyridine
- 55305-43-6
N-cyano-N-phenyl-p-toluenesulfonamide
- 33252-28-7
6-chloronicotinonitrile
| Conditions | Yield |
|---|---|
| Stage #1: 5-bromo-2-chloropyridine With TurboGrignard In tetrahydrofuran at 0℃; for 1.33333h; Inert atmosphere; Stage #2: N-cyano-N-phenyl-p-toluenesulfonamide In tetrahydrofuran at 0 - 20℃; Inert atmosphere; | 70% |
| Conditions | Yield |
|---|---|
| With N-iodo-succinimide; 1,10-Phenanthroline; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; 1,1,1,2,2,2-hexamethyldisilane; oxygen; copper diacetate; diisopropylamine at 20 - 150℃; Schlenk technique; | 56% |
- 14906-64-0
3-cyanopyridine N-oxide
A
- 33252-28-7
6-chloronicotinonitrile
B
- 6602-54-6
2-chloro-3-pyridinecarbonitrile
C
- 89284-61-7
4-chloro-nicotinonitrile
| Conditions | Yield |
|---|---|
| With trichlorophosphate at 110℃; for 2h; Yield given. Yields of byproduct given; |
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Specification
The IUPAC name of 2-Chloro-5-cyanopyridine is 6-chloropyridine-3-carbonitrile. With the CAS registry number 33252-28-7, it is also named as 3-Pyridinecarbonitrile, 6-chloro-. The product's categories are Blocks; Carboxes; Pyridines; Pyridine Derivative; Pyridine Series; Halides; Aromatics Compounds; Chloropyridines; Halopyridines; Aromatics; Heterocycles. It is yellow to brown crystal which is insoluble in water, soluble in carbon tetrachloride, toluene and other solvents. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.12; (4)ACD/LogD (pH 7.4): 1.12; (5)ACD/BCF (pH 5.5): 4.18; (6)ACD/BCF (pH 7.4): 4.18; (7)ACD/KOC (pH 5.5): 96.94; (8)ACD/KOC (pH 7.4): 96.94; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.565; (13)Molar Refractivity: 33.94 cm3; (14)Molar Volume: 104.1 cm3; (15)Polarizability: 13.45×10-24 cm3; (16)Surface Tension: 56.6 dyne/cm; (17)Enthalpy of Vaporization: 47.32 kJ/mol; (18)Vapour Pressure: 0.0474 mmHg at 25°C; (19)Exact Mass: 137.998476; (20)MonoIsotopic Mass: 137.998476; (21)Topological Polar Surface Area: 36.7; (22)Heavy Atom Count: 9; (23)Complexity: 137.
Preparation of 2-Chloro-5-cyanopyridine: It can be obtained by 6-hydroxy-nicotinonitrile. This reaction which is a kind of chlorination needs reagent SOCl2 and catalytic agent DMF. The yield is 95%.
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Uses of 2-Chloro-5-cyanopyridine: It is used as intermediate of pesticides imidacloprid and acetaniprid. It also can react with di-tert-butyl dicarbonate to get (6-chloro-pyridin-3-ylmethyl)-carbamic acid tert-butyl ester. This reaction needs reagent NiCl2*6H2O, NaBH4 and solvent methanol at temperature of 0-20 °C. The reaction time is 1 hours. The yield is 93%.
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When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:c1cc(ncc1C#N)Cl
2. InChI:InChI=1/C6H3ClN2/c7-6-2-1-5(3-8)4-9-6/h1-2,4H
3. InChIKey:ORIQLMBUPMABDV-UHFFFAOYAQ