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612833-37-1

612833-37-1 Structure

612833-37-1 Structure
IdentificationBack Directory
[Name]

Boronic acid, (5-cyano-2-methoxyphenyl)- (9CI)
[CAS]

612833-37-1
[Synonyms]

5-Cyano-2-Methoxyphenylboronic acid, >95%
Boronic acid, B-(5-cyano-2-methoxyphenyl)-
Boronic acid, (5-cyano-2-methoxyphenyl)- (9CI)
[Molecular Formula]

C8H8BNO3
[MDL Number]

MFCD06801691
[MOL File]

612833-37-1.mol
[Molecular Weight]

176.96
Chemical PropertiesBack Directory
[Melting point ]

211-212°
[Boiling point ]

412.4±55.0 °C(Predicted)
[density ]

1.26±0.1 g/cm3(Predicted)
[storage temp. ]

Inert atmosphere,2-8°C
[pka]

7.19±0.58(Predicted)
[Appearance]

Off-white to light yellow Solid
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P261-P264b-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501c
[HazardClass ]

IRRITANT
[HS Code ]

2931900090
Spectrum DetailBack Directory
[Spectrum Detail]

Boronic acid, (5-cyano-2-methoxyphenyl)- (9CI)(612833-37-1)1HNMR
Hazard InformationBack Directory
[Synthesis]

Triisopropyl borate

5419-55-6

3-Bromo-4-methoxybenzonitrile

117572-79-9

Boronic acid, (5-cyano-2-methoxyphenyl)- (9CI)

612833-37-1

The general procedure for the synthesis of 2-methoxy-5-cyanophenylboronic acid from triisopropyl borate and 3-bromo-4-methoxybenzonitrile was as follows: firstly, 3-bromo-4-methoxybenzonitrile (7.7 g, 36 mmol) and triisopropyl borate (14 g, 73 mmol) were dissolved in tetrahydrofuran (150 mL), and then at -78 °C, 2.5 mol/L of n butyl lithium (hexane solution, 22 mL, 55 mmol), and the addition process lasted for 20 min. After the reaction mixture was stirred at -78 °C for 2 h, 7% phosphoric acid (100 mL) was added and the mixture was gradually warmed to room temperature. Subsequently, the reaction mixture was partitioned by adding dichloromethane to the organic layer and extracting the mixture with 5% aqueous sodium hydroxide (200 mL). The aqueous layer was washed with ether and adjusted to pH 2.5 with 85% phosphoric acid and the insoluble material was collected by filtration. The resulting solid was washed with water and dried to give the final 2-methoxy-5-cyanophenylboronic acid (5.1 g, 29 mmol, 79% yield). The product was detected by mass spectrometry (ESI) at m/z 178 (M+H)+; 1H NMR (300 MHz, DMSO-d6) δ 8.03 (s, 2H), 7.86-7.78 (m, 2H), 7.13 (d, J=11.6 Hz, 1H), 3.85 (s, 3H).

[References]

[1] Patent: US2016/332999, 2016, A1. Location in patent: Paragraph 0649; 0650; 0651
[2] Patent: EP3330266, 2018, A1. Location in patent: Paragraph 0169
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