1-Methyl 2-boronobenzoate
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1-Methyl 2-boronobenzoate
structure -
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CAS No:
374538-03-1
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Formula:
C8H9BO4
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Chemical Name:
1-Methyl 2-boronobenzoate
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Synonyms:
Benzoic acid,2-borono-,1-methyl ester;1-Methyl 2-boronobenzoate;2-Methoxycarbonylphenylboronic acid
- Categories:
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CAS No:
Characteristics
66.8
White Crystalline Powder
1.3±0.1 g/cm3
102-104 °C @ Solvent: Ethyl acetate, Toluene
359°C at 760 mmHg
170.9±28.4 °C
1.533
Safety Information
IRRITANT
NONH for all modes of transport
3
36/37/38
26-36/37/39
Xi
Irritant
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501
H302
|Warning|H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 8 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
1-Methyl 2-boronobenzoate Use and Manufacturing
In a 20 L autoclave, 7.5 g of anhydrous methanol and 1.66 Kg (10 mol) of o-carboxyphenylboronic acid were added and the reaction was stirredThe kettle is warmed to 40 ° C, Temperaturewise 40 to 55 ° C To the reaction kettle, thionyl chloride (1.31 Kg, 11 mol) was added dropwise, After the drop, the temperature was raised to reflux reaction for 2-3 hours.After confirming that the reaction was complete (TLC: n-heptane: ethyl acetate = 2: 1)The reaction solution was cooled, The solvent was distilled off under reduced pressure, cooled to -10 ° C to 10 ° C, stirred for 1 hour, filtered at 80 ° C under reduced pressure until HNMR confirmed no impurities (HNMR: DMS 0-c / 6 at 3.21 ppm Peak) to stop drying. After stirring at room temperature, the mixture was filtered and dried at room temperature to give 1.74 Kg of white solid, 96.7percent yield, 19.8percent water content and 140.5percent for Karl Fischer.
Computed Properties
Molecular Weight:179.97
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:3
Exact Mass:180.0593889
Monoisotopic Mass:180.0593889
Topological Polar Surface Area:66.8
Heavy Atom Count:13
Complexity:183
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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