1-CHLORO-6-FLUOROISOQUINOLINE
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1-CHLORO-6-FLUOROISOQUINOLINE
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CAS No:
214045-86-0
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Formula:
C9H5ClFN
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Chemical Name:
1-CHLORO-6-FLUOROISOQUINOLINE
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Synonyms:
1-CHLORO-6-FLUOROISOQUINOLINE;Isoquinoline, 1-chloro-6-fluoro-;SCHEMBL241172;1-chloro-6-fluoro isoquinoline;1-Chloro-6-fluoro-isoquinoline;CTK0J7594;KS-00000QSB;DTXSID00619752;ZINC36258008;AKOS006313512
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CAS No:
Safety Information
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
1-CHLORO-6-FLUOROISOQUINOLINE Use and Manufacturing
1 A) 1-CHLORO-6-FLUORO-ISOQUINOLINE 6-FLUORO-2H-ISOQUINOLIN-1-ONE (1.3 g, 7.97 MMOL) (for preparation, see PCT/GB02/00514 and WO 02/062816) is suspended in CH3CN (20mL) and then POCI3 (3.7 g, 23.9 MMOL). 4 N HO (2 mL) in dioxane (2 mL) is added dropwise. The resulting mixture is heated at 50°C overnight with stirring. The reaction mixture is poured into a saturated NAHC03 SOLUTION and is extracted with ethyl acetate. The organic layer is concentrated to afford an orange solid (1.1 g, 78percent). M+H+ = 181.8. 'H NMR (300 MHz) (CDC13) ; 8 7.42 (m, 2H), 8.26 (m, 3H).; 21A) 1-CHLORO-6-FLUORO-ISOQUINOLINE A solution of 6-FLUORO-2H-ISOQUINOLIN-1-ONE (PCT/GB02/00514 ; WO 02/062816) (1.3 g, 7.97 MMOL) and POC13 (3.7 g, 23.9 MMOL) in CH3CN (20 mL) and 4N HCI/dioxane (2 mL) is heated at 50°C overnight. The reaction mixture is diluted with a NaHC03 solution and extracted with EtOAc. The organic layer is concentrated to afford an orange solid (1.1 g, 78percent). M+H+=181. 8. H NMR (400 MHz, CDCL3)No. 7.42 (m, 2H), 8.26 (m, 3H).
Computed Properties
Molecular Weight:181.59
XLogP3:3.2
Hydrogen Bond Acceptor Count:2
Exact Mass:181.0094550
Monoisotopic Mass:181.0094550
Topological Polar Surface Area:12.9
Heavy Atom Count:12
Complexity:165
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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