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5-Chloro-2-pyridinecarbonitrile

5-Chloro-2-pyridinecarbonitrile structure

CAS No:
89809-64-3
Formula:
C6H3ClN2
Chemical Name:
5-Chloro-2-pyridinecarbonitrile
Synonyms:
2-Pyridinecarbonitrile,5-chloro-;5-Chloro-2-pyridinecarbonitrile;2-Cyano-5-chloropyridine;5-Chloro-2-cyanopyridine;5-Chloropicolinonitrile
Categories:
Pharmaceutical Intermediates > Antiparkinson Agents

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Description

Light yellow Cryst

5-Chloro-2-pyridinecarbonitrile Basic Attributes

Molecular Weight：

138.55

Exact Mass：

138.55

EC Number：

-0

DSSTox ID：

DTXSID90397072

HScode：

2933399090

Characteristics

PSA：

36.7

XLogP3：

1.5

Appearance：

Light yellow Cryst

Density：

1.3±0.1 g/cm3

Melting Point：

83-84 °C

Boiling Point：

110 °C @ Press: 3 Torr

Flash Point：

98.5±21.8 °C

Refractive Index：

1.566

Safety Information

Hazard category：

6.1

Transport codes：

UN 3439 6.1/PG III

hazard class code：

36/37/38

safety instructions：

26-36

Marks：

T,Xi

Hazard note：

Toxic

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, P501

Hazard Statements：

H301+H311+H331

GHS Classification：

|Danger|H301+H311+H331 (33.33%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]|P261, P264, P270, P271, P272, P280, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P333+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 3 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

5-Chloro-2-pyridinecarbonitrile Use and Manufacturing

Preparation 83; 5-Chloro-2-cvanopyridine ;Add in a 22-L 3-neck round bottom equipped with overhead stirrer, reflux condenser, and thermometer, N, N/-dimethylacetamide (DMAC, 6 L), 2, 5- dichloropyridine (347.0 g, 2.34 mol), zinc cyanide (138.0 g, 1.17 mol), bis (diphenylphosphino) dipalladium II CH2Cl2 complex (DPPF, 20.8 g, 0.02 mol), and zinc dust (1.6 g, 0.02 mol). Slowly warm the reaction mixture to 160 ° C. As the temperature reaches 160 ° C, an exotherm (controllable) may result and the internal temperature may rise to 180-185 ° C. Remove the heat from the dark solution and cool the mixture slowly cool to room temperature. Extract the bulk reaction mixture by taking 2 L of the dark solution, diluting with brine (2L), filtering over celite, and addition of ethyl acetate (4L). Repeat the process 3 times to extract all material, and dry the combined organics over magnesium sulfate. Cautious concentration at 25-30 ° C might give a dark liquid. (Note: Product volatility maybe observed at higher temperatures so the temperature upon concentration is kept low in all steps. ) Stir the liquid and add water (5L), resulting in a solid After 1 h, filter, and back-wash with water (2L). Dry the filter cake to give 215 g of crude product. Extract the aqueous filtrate with ethyl ether (8L). Dry the organics over magnesium sulfate and concentrate to provide 51 g of crude product. Combine with the 215 g lot and purify by chromatography over silica gel (biotage 150; eluting with 5percent ethyl acetate in hexanes increasing to 10percent ethyl acetate in hexanes) to provide a white solid of pure title compound (193 g, 59percent) ; 1H NMR (CDCl3) 8 8.68 (d, J= 2.0 Hz, 1H), 7.84 (dd, J= 2.7, 8.6 Hz, 1H), 7.66 (d, J= 8.3 Hz, 1H).

Computed Properties

Molecular Weight:138.55
XLogP3:1.5
Hydrogen Bond Acceptor Count:2
Exact Mass:137.9984758
Monoisotopic Mass:137.9984758
Topological Polar Surface Area:36.7
Heavy Atom Count:9
Complexity:137
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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5-Chloro-2-cyanopyridine

CAS No.: 89809-64-3

Content: 99.00%

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Guide of 5-Chloro-2-pyridinecarbonitrile

Description
Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
Latest News
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5-Chloro-2-pyridinecarbonitrile

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