4-BROMO-3-METHOXYBENZOTRIFLUORIDE
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4-BROMO-3-METHOXYBENZOTRIFLUORIDE
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CAS No:
402-07-3
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Formula:
C8H6BrF3O
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Chemical Name:
4-BROMO-3-METHOXYBENZOTRIFLUORIDE
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Synonyms:
1-Bromo-2-methoxy-4-(trifluoromethyl)benzene, 2-Bromo-5-(trifluoromethyl)phenyl methyl ether;4-Bromo-3-methoxybenzotrifluoride 98%;4-BROMO-3-METHOXYBENZOTRIFLUORIDE;1-Bromo-2-methoxy-4-(trifluoromethyl)benzene;2-Bromo-5-(Trifluoromethyl)anisole
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CAS No:
Safety Information
T
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|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 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-BROMO-3-METHOXYBENZOTRIFLUORIDE Use and Manufacturing
General procedure: A microwave vial was charged with N-(4-methoxybenzyl)-N-(thiazol-2-yl)-3, 4-dihydro-2H-benzo[b][1, 4]oxazine-7-sulfonamide (28) (0.100 g, 0.24 mmol), xantphos (0.028 g, 0.048 mmol), 4-bromo-3-methoxybenzonitrile (0.051 g, 0.24 mmol), Pd2(dba)3 (0.022 g, 0.024 mmol) and sodium tert-butoxide (0.046 g, 0.48 mmol). The mixture was diluted with toluene (2.5 mL), purged with nitrogen, and heated at 130 C in the microwave for 30 min. After completion, the mixture was cooled to room temperature and trifluoroacetic acid (1.0 mL) was added. After stirring for 45 min at room temperature, the reaction was filtered through a plug of Celite, washing with DCM 10 mL). The filtrate was concentrated and purified by reverse-phase preparative HPLC using 0.1% TFA in CH3CN/H2O, gradient 25% to 90% over 15 min to provide 4-(4-cyano-2-methoxyphenyl)-N-(thiazol-2-yl)-3, 4-dihydro-2H-benzo[b][1, 4]oxazine-7-sulfonamide 10 as a salt with trifluoroacetate (0.073 g, 0.14 mmol, 56 % yield) as an orange solid.
Computed Properties
Molecular Weight:255.03
XLogP3:3.5
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:253.95541
Monoisotopic Mass:253.95541
Topological Polar Surface Area:9.2
Heavy Atom Count:13
Complexity:171
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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