Methyl 3-bromo-2-fluorobenzoate
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Methyl 3-bromo-2-fluorobenzoate
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CAS No:
206551-41-9
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Formula:
C8H6BrFO2
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Chemical Name:
Methyl 3-bromo-2-fluorobenzoate
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Synonyms:
Benzoic acid,3-bromo-2-fluoro-,methyl ester;Methyl 3-bromo-2-fluorobenzoate
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CAS No:
Characteristics
26.3
2.5
White to cream Fused Solid
1.6±0.1 g/cm3
35-37℃
255℃
108℃
1.531
0.016mmHg at 25°C
Safety Information
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
|Warning|H302 (25%): 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 4 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Methyl 3-bromo-2-fluorobenzoate Use and Manufacturing
To a 100 mL round bottom flask was added 3-bromo-2-fluorobenzoic acid (5.00 g, 22.8 mmol, Oakwood), potassium carbonate (3.17 g, 22.9 mmol), and DMF (30 mL).Iodomethane, 2 M in MTBE (11.6 ml, 23.2 mmol) was added and the reaction mixture was stirred at RT for 16 hours. The reaction was filtered and the filtrate concentrated was in vacuo. The resulting brown crude residue was taken up with EtOAc and again filtered and concentrated to give methyl 3-bromo-2-fluorobenzoate (4.76 g, 20.4 mmol, 89.5percent yield), as a brown syrup that was used in the Step 2 without further purification.
Computed Properties
Molecular Weight:233.03
XLogP3:2.5
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:231.95352
Monoisotopic Mass:231.95352
Topological Polar Surface Area:26.3
Heavy Atom Count:12
Complexity:174
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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