2,6-DICHLORO-5-FLUORONICOTINAMIDE
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2,6-DICHLORO-5-FLUORONICOTINAMIDE
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CAS No:
113237-20-0
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Formula:
C6H3Cl2FN2O
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Chemical Name:
2,6-DICHLORO-5-FLUORONICOTINAMIDE
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Synonyms:
2,6-DICHLORO-5-FLUOROPYRIDINE-3-CARBOXAMIDE;2,6-DICHLORO-5-FLUORONICOTINAMIDE;2,6-Dichloro-5-fluoronicotinamide 97%;2,6-Dichloro-5-fluoropyridine-3-carboxamide, 3-Carbamoyl-2,6-dichloro-5-fluoropyridine;3-PyridinecarboxaMide, 2,6-dichloro-5-fluoro-;2,6-Dichloro-5-fluoronicotinamide97%;113237-20-0
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CAS No:
Safety Information
Xi
Irritant
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501
H302+H312+H332
|Warning|H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 4 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2,6-DICHLORO-5-FLUORONICOTINAMIDE Use and Manufacturing
Weigh 2, 6-dichloro-5-fluoro-pyridine-3-carbonitrile (24.8 g, 130 mmol)Concentrated sulfuric acid (125 mL) was added to a 500 ml flask, and the mixture was heated to 62 ° C for 1 hour.After cooling to room temperature, the reaction solution was poured into ice water (800 mL) and ethyl acetate (300 mL×4).The organic phase was washed successively with water (100 mL), saturated sodium bicarbonate (100 mL) and brine (50 mL).Dry over anhydrous sodium sulfate.Filtered, the filtrate was dried, A pale yellow solid (27.0 g, 99.5percent).A solution of 2, 6-dichloro-5-fluoronicotinonitrile (60 g, 314 mmol) in concentrated HExample 1A2, 6-Dichloro-5-fluoronicotinamideA suspension of 25 g (130.90 mmol) of 2, 6-dichloro-5-fluoro-3-cyanopyridine in cone, sulphuric acid (125 ml) was stirred at 60-65°C for 1 h. After cooling to RT, the contents of the flask were poured into ice-water and extracted three times with ethyl acetate (100 ml each time). The combined organic phases were washed with water (100 ml) and then with saturated aqueous sodium hydrogen carbonate solution (100 ml), dried and concentrated on a rotary evaporator. The material obtained was dried under a high vacuum.Yield: 24.5 g (90percent of theory)Example 1AExample 2A 2, 6-Dichloro-5-fluoronicotinamide Example 2A Example 19A A suspension of 25 g (130.90 mmol) of 2, 6- dichloro-5-fluoro-3-cyanopyridine in conc. sulphuric acid (125 ml) was stirred at 60-65°C. for 1 h. Afier cooling to RT, the contents of the flask were poured into ice-water and extracted three times with ethyl acetate (100 ml each). The combined organic phases were washed with water (100 ml) and then washed with saturated aqueous sodium bicarbonate solution (100 ml), dried and concentrated on a rotary evaporator. The material obtained was dried under high vacuum.10410] Yield: 24.5 g (90percent of theory)10411] ‘H NMR (400 MHz, DMSO-d5): ö=7.95 (br s, 1H), Step 1. 2, 6-dichloro-5-fluoronicotinamide (2). [0293] 2, 6-dichloro-5-fluoronicotinonitrile (1) was charged into a 50 L, jacketed, cylindrical reactor equipped with an overhead stirrer, thermocouple and NA stirred solution of 26-dichloro-5-fluoronicotinonitrile (100 g, 0.526 mol) in conc. H2S04(1000 mL) was heated at 60 °C for 2 h. After cooling to room temperature, the mixture waspoured into ice water, and extracted with EtOAc (300 mL x 3). The combined organic layerswere dried over anhydrous Na2SO4, filtered, and concentrated in vacuo. The crude residue, after being washed with hexane several times gave the title compound (90 g, 83percent yield) asa yellow solid. MS: 207.0 [M-Hr.A. 2, 6-Dichloro-5-fluoronicotinamide A 12-L 3-neck round bottom flask equipped with overhead stirrer, refluxing condenser, and NA suspension of 25 g (130.90 mmol) of 2, 6-dichloro-5-fluoro-3-cyanopyridine in conc. sulphuric acid (125 ml) was stirred at 60-65° C. for 1 h.
Computed Properties
Molecular Weight:209.00
XLogP3:1.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:207.9606463
Monoisotopic Mass:207.9606463
Topological Polar Surface Area:56
Heavy Atom Count:12
Complexity:192
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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2,6-DICHLORO-5-FLUORONICOTINAMIDE
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