Benzoic acid, 5-fluoro-2-nitro-, methyl ester
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Benzoic acid, 5-fluoro-2-nitro-, methyl ester
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CAS No:
393-85-1
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Formula:
C8H6FNO4
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Chemical Name:
Benzoic acid, 5-fluoro-2-nitro-, methyl ester
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Synonyms:
Benzoic acid,5-fluoro-2-nitro-,methyl ester;Methyl 5-fluoro-2-nitrobenzoate;3-Methoxycarbonyl-4-nitrofluorobenzene;5-Fluoro-2-nitro-benzoic acid methyl ester;2-Nitro-5-fluorobenzoic acid methyl ester
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CAS No:
Benzoic acid, 5-fluoro-2-nitro-, methyl ester Basic Attributes
199.14
199.14
609-664-1
DTXSID60408886
2916399090
Characteristics
72.1
1.8
White Low Melting Solid
1.4±0.1 g/cm3
40-42°C
282℃
124℃
1.534
Slightly soluble in water. soluble in dimethyl sulfoxide and acetone.
Safety Information
Xi
Irritant
P261, P264, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, P501
H315
|Warning|H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 4 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Benzoic acid, 5-fluoro-2-nitro-, methyl ester Use and Manufacturing
To a solution of 5-fluoro-2-nitrobenzoic acid, 4 g (21.6 mmol), in 40 mL of methanol was added 8.0 mL of sulfuric acid at 0°C and the resulting mixture was stirred at 60°C for 16 hours. After cooling to room temperature, aqueous potassium carbonate solution was added to adjust the pH value to 8 and the organic solvent was removed in vacuo. The resulting solution was extracted with ethyl acetate and the combined organic layers were dried over anhydrous sodium sulfate and concentrated in vacuo to give 3.6 g (82percent) of the product as a red oil. MS (ESIpos): m/z = 200 [M+H]At RT, SOClREFERENCE EXAMPLE 107 Methyl 5-fluoro-2-nitrobenzoate (II)A mixture of 5-fluoro-2-nitrobenzoic acid (2.0 g, 10.8 mmol), KMethyl 3-fluoro-6-nitrobenzoate (i.e., compound 20 in Reaction Scheme K above) was synthesized first. To obtain this compound, about 1.0 g (5.4 mmol) of 3-fluoro-6-nitrobenzoic acid was dissolved in methanol (about 25 mL) and toluene (25 mL). To this was added, dropwise with swirling over 10 minutes, about 7.35 mL (14.7 mmol) of a 2M solution of trimethylsilyldiazomethane in hexane. Bubbling ensued, with yellow color dissipating until final addition. The solution was stirred for about 90 min, then acetic acid was added (about 650 μL) until the color dissipated and bubbling ceased. After stiffing for about 1 hour, the solution was evaporated and dried under vacuum to produce the product as a yellow oil. The yield was about 1.07 g (100percent).
Computed Properties
Molecular Weight:199.14
XLogP3:1.8
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:2
Exact Mass:199.02808583
Monoisotopic Mass:199.02808583
Topological Polar Surface Area:72.1
Heavy Atom Count:14
Complexity:240
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Benzoic acid, 5-fluoro-2-nitro-, methyl ester
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