3-Carboxyphenylboronic acid
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3-Carboxyphenylboronic acid
structure -
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CAS No:
25487-66-5
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Formula:
C7H7BO4
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Chemical Name:
3-Carboxyphenylboronic acid
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Synonyms:
Benzoic acid,3-borono-;Benzoic acid,m-borono-;3-Boronobenzoic acid;m-Carboxyphenylboronic acid;3-Carboxybenzeneboronic acid;3-Carboxyphenylboronic acid;3-(Dihydroxyboryl)benzoic acid;3-(Dihydroxyborane)benzoic acid;3-(Dihydroxyboranyl)benzoic acid;1079853-22-7
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CAS No:
Characteristics
77.8
-0.93540
off-white crystalline powder
1.4±0.1 g/cm3
245-247 °C (decomp)
434.5°C at 760 mmHg
216.6±29.3 °C
1.585
H2O: 2.5 g/100 mL
0-6ºC
0mmHg at 25°C
Safety Information
NONH for all modes of transport
2
R36/37/38
S37/39-S26
CY8750000
Xi:Irritant
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|H315 (91.67%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 12 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-Carboxyphenylboronic acid Use and Manufacturing
1. 250 ml of aqueous sodium hydroxide solution (30percent) was added to the reaction flask, 0.90 mol of 3-methylphenylboronic acid was prepared as described above, and the temperature was controlled to 30-40° C. under stirring. Potassium permanganate 1.50 mol ( 1.7eq) was added in batches, feeding was completed, and the reaction was incubated until the reaction of the raw materials was complete, suction filtration, rotary evaporation, acidification, suction filtration, and beating purification to obtain 0.612 mol 3-carboxyphenylboronic acid as a white solid, purity 99.5percent, yield 61.2percent .Under nitrogen, in a 2 L three-necked flask, 26.7 g (1.1 mol) of metallic magnesium and several small grains of iodine were added, followed bySlowly add 600 ml solution of the m-bromophenylboronic acid trimer in anhydrous tetrahydrofuran obtained as described above, and add about 30-50 ml of the solution dropwise to the solution and raise the temperature to 40-45 ° C. To be triggered by the reaction, the disappearance of iodine color, and then the rest of the solution slowly added dropwise temperature does not exceed 70 is appropriate. The reaction was then kept for 2-5 hours and the reaction was confirmed complete. Then the system was cooled to -20 ° C, began to slowly access the carbon dioxide gas, the system to maintain a certain pressure until the pressure drops, and then continue to access the carbon dioxide gas. This process takes about 4-8 hours, added to maintain the temperature to continue stirring the reaction 1-3 hours, then naturally rose to room temperature and stirred for 3-5 hours. After completion of the TLC detection reaction, the system was cooled to 0 ° C and quenched by addition of 10percent aqueous hydrochloric acid to adjust the pH to 2-3. At this point, a large amount of solid was precipitated in the system. After filtration, drying gave p-carboxyphenylboronic acid 110 as a white solidG, HPLC: 98.0percent, total yield 66percent for two steps.
3-Carboxyphenylboronic acid is used in Suzuki coupling chemistry.1,2,3 suzuki reaction
Computed Properties
Molecular Weight:165.94
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:166.0437389
Monoisotopic Mass:166.0437389
Topological Polar Surface Area:77.8
Heavy Atom Count:12
Complexity:171
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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