Benzoic acid, 3-fluoro-, methyl ester
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Benzoic acid, 3-fluoro-, methyl ester
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CAS No:
455-68-5
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Formula:
C8H7FO2
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Chemical Name:
Benzoic acid, 3-fluoro-, methyl ester
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Synonyms:
Benzoic acid,3-fluoro-,methyl ester;Benzoic acid,m-fluoro-,methyl ester;Methyl m-fluorobenzoate;Methyl 3-fluorobenzoate;3-Fluorobenzoic acid methyl ester
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CAS No:
Benzoic acid, 3-fluoro-, methyl ester Basic Attributes
154.14
154.14
610-262-3
DTXSID00334579
2916399090
Safety Information
T: Toxic;
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Warning|H227 (50%): Combustible liquid [Warning Flammable liquids]|P210, P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, 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.
Benzoic acid, 3-fluoro-, methyl ester Use and Manufacturing
Methyl 5-Fluoro-2-nitrobenzoate To a 500 ml, 4-necked flask fitted with a stirrer, thermometer, addition funnel and reflux condenser is charged sulfuric acid (50 ml) and General procedure: To an oven-dried 20 mL vial was added AgF (127 mg, 1.0 mmol, 2.0 equiv), ('BuCN^CuOTf (379 mg, 1.0 mmol, 2.0 equiv), l-fluoro-2, 4, 6-trimethylpyridinium hexafluorophosphate (428 mg, 1.5 mmol, 3.0 equiv), lo (152 mg, 0.5 mmol, 1.0 equiv) and THF (10 mL). The vial was sealed with a Teflon-lined cap, and the reaction was heated at 50 °C for 18 h. The reaction was cooled, diluted with 15 mL of ether, and filtered through Celite. The filtrate was concentrated and purified by silica gel chromatography eluting with 9: 1 hexanes:ethyl acetate (Rf=0.18) to afford a white solid (63 mg, 0.32 mmol, 64percent yield). XH NMR (600 MHz, CDC13) delta 7.54 (d, J= 1 1.0 Hz, 1H), 7.35 (s, 1H), 7.25 (t, J = 1 1.4 Hz, 1H), 7.13 (d, J= 8.1 Hz, 1H), 6.83 - 6.77 (m, 1H), 1.31 (s, 9H). 13C NMR (151 MHz, CDC13) delta 176.60 (s), 163.04 (d, J= 244.7 Hz), 139.58 (d, J= 1 1.0 Hz), 129.94 (d, J= 9.4 Hz), 115.01 (d, J= 2.9 Hz), 110.85 (d, J= 21.4 Hz), 107.44 (d, J = 26.4 Hz), 39.70 (s), 27.56 (s). [00121] 19F NMR (376 MHz, CDC13) delta -11 1.51 - -11 1.61 (m).
Computed Properties
Molecular Weight:154.14
XLogP3:2.3
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:154.04300762
Monoisotopic Mass:154.04300762
Topological Polar Surface Area:26.3
Heavy Atom Count:11
Complexity:147
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Benzoic acid, 3-fluoro-, methyl ester
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