Ethyl4,6-dichloronicotinate
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Ethyl4,6-dichloronicotinate
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CAS No:
40296-46-6
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Formula:
C8H7Cl2NO2
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Chemical Name:
Ethyl4,6-dichloronicotinate
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Synonyms:
ETHYL4,6-DICHLORONICOTINATE;Ethyl4,6-dicholoronicotinate;2,4-Dichloro-5-carbethoxypyridine;Ethyl4,6-dichloronicotinate,97%;ethyl4,6-dichloronicotinate(en);4,6-DICHLORONICOTINICACIDETHYLESTER;ethyl4,6-dichloropyridine-3-carboxylate;4,6-Dichloronicotinicacidethylester,97%;2,4-dichloropyridin-5-carboxylicacid,ethylester;3-Pyridinecarboxylicacid,4,6-dichloro-,ethylester
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CAS No:
Characteristics
39.2
2.7
Yellow Liquid
1.4±0.1 g/cm3
32-34°
85°C/0.01mmHg(lit.)
120.9±25.9 °C
1.541
Soluble in methanol.
Safety Information
IRRITANT
36/37/38
26-36
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 39 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Ethyl4,6-dichloronicotinate Use and Manufacturing
Ethyl 4, 6-dihydroxynicotinate (60 g, 0.328 mol) was added slowly to POClEthyl 4, 6-dihydroxynicotinate (60 g, 0.328 mol) was added slowly to POCb (500mL ), then heated to reflux for 2 h. The resulting mixture was distilled under reduced pressureto remove excess POCb. The residue was poured into ice water and stirred for 30 minutesbefore extracting with EtOAc (3x). The combined extracts were washed with brine, dried(MgS04) and concentrated in vacuo to give ethyl 4, 6-dichloronicotinate (65 g, 90percent, yield).1H NMR (300 MHz, DMSO-d6): 8 8.80 (s, 1 H), 7.95 (s, 1 H), 4.34 (q, J = 6.9 Hz, 2 H), 1.31(t, J = 6.9 Hz, 3 H); MS (ESI) m/z: 220.1 [M+Ht.(Wallace, E., et.al, ibid.)'. A stirred suspension of compound ii (1.40 g, 7.67 mmol) in phosphorus (V) oxychloride (15 mL) was heated to 110°C for 2.5 h with a guard tube (CaClA stirred suspension of compound 35 (1.40 g, 7.67 mmol) in phosphorus (V) oxychloride (15 mL) was heated to 110 °C for 2.5 h with a guard tube (CaClPOCl3 (100 mL, 1092 mmol) was added to 4, 6-dihydroxynicotinic acid ethyl ester (J. Heterocyclic Chem. 1983, 20, 1363) (20.0 g, 109 mmol). To ethyl 4, 6-dihydroxynicotinate (75 g, 1.0 eq) in a round bottomed flask at 0°C, phosphorus oxychloride (500 mL) was added drop wise with stirring and the contents heated at 110°C for 4 h while monitoring by TLC. After TLC showed completion of starting material, the excess phosphorus oxychloride was removed under vacuum and the residue quenched with ice cold water (50 mL) at 0°C. The mixture was extracted with EtOAc (3 x 500 mL) and combined organic extract was washed with saturated NaHC0A mixture of scheme 1 compound 2 (8.01 g, 43.7 mmol) and POClA mixture of 4, 6-dichloronicotinic acid (20 g, 104 mmol) in DCM (200 mL) was cooled to 0 °C before the addition of DMF (0.807 ml, 10.42 mmol) and oxalyl chloride (10.94 ml, 125 mmol). The resulting reaction was stirred at about 0 °C-25 °C. After about 2h, EtOH (48, 7 ml, 833 mmol) was slowly added and stirred at about 25 °C for 2 h. The reaction mixture was diluted with ether (50 mL) and the resulting solution was washed with saturated aqueous NaHC0
Computed Properties
Molecular Weight:220.05
XLogP3:2.7
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:218.9853839
Monoisotopic Mass:218.9853839
Topological Polar Surface Area:39.2
Heavy Atom Count:13
Complexity:189
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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