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882679-40-5

882679-40-5 Structure

882679-40-5 Structure
IdentificationBack Directory
[Name]

METHYL 4-METHYL-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZOATE
[CAS]

882679-40-5
[Synonyms]

Methyl4-methyl-3-(4,4,5,5-tetramethyl-
Methyl 4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan
5-Methoxycarbonyl-2-methylphenylboronic acid pinacol ester
Methyl4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl
5-(Methoxycarbonyl)-2-methylphenylboronic acid pinacol ester, 95%,
METHYL 4-METHYL-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZOATE
Benzoic acid, 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, methyl ester
[Molecular Formula]

C15H21BO4
[MDL Number]

MFCD11520530
[MOL File]

882679-40-5.mol
[Molecular Weight]

276.14
Chemical PropertiesBack Directory
[Boiling point ]

383.1±35.0 °C(Predicted)
[density ]

1.07±0.1 g/cm3(Predicted)
[storage temp. ]

Inert atmosphere,2-8°C
[form ]

solid
[Appearance]

White to off-white Solid
[InChI]

1S/C15H21BO4/c1-10-7-8-11(13(17)18-6)9-12(10)16-19-14(2,3)15(4,5)20-16/h7-9H,1-6H3
[InChIKey]

HAPIXNBOBZHNCA-UHFFFAOYSA-N
[SMILES]

CC(O1)(C)C(C)(C)OB1C2=C(C)C=CC(C(OC)=O)=C2
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319
[Precautionary statements ]

P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
[WGK Germany ]

WGK 3
[HS Code ]

2931900090
[Storage Class]

11 - Combustible Solids
Spectrum DetailBack Directory
[Spectrum Detail]

METHYL 4-METHYL-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZOATE(882679-40-5)1HNMR
METHYL 4-METHYL-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZOATE(882679-40-5)1HNMR
Hazard InformationBack Directory
[Synthesis]

Methyl 3-bromo-4-methylbenzoate

104901-43-1

Bis(pinacolato)diboron

73183-34-3

METHYL 4-METHYL-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZOATE

882679-40-5

General procedure for the synthesis of methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate from methyl 3-bromo-4-methylbenzoate and pinacol ester of biboronic acid: Methyl 3-bromo-4-methylbenzoate (3 mL, 19.2 mmol) was dissolved in 1,4-dioxane (96 mL), bis(pinacolato ) diboron (7.31 g, 28.2 mmol) and potassium acetate (5.65 g, 57.6 mmol) were added. Subsequently, Pd(dppf)Cl2 (2.8 g, 3.84 mmol) was added to the reaction system. The resulting mixture was stirred at 90 °C for 16 h under argon protection. After completion of the reaction, the mixture was cooled to room temperature and the reaction was quenched by the addition of water. The reaction mixture was extracted with ethyl acetate (EtOAc), the organic layers were combined and dried over anhydrous magnesium sulfate. The organic phase was concentrated under reduced pressure and purified by silica gel column chromatography to afford the target product methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (off-white solid, 4.46 g, 84% yield). The product was characterized by 1H NMR (300 MHz, CDCl3): δ 8.40 (d, 1H), 7.97 (dd, 1H), 7.23 (d, 1H), 3.94-3.87 (m, 3H), 2.58 (s, 3H), 1.35 (d, 12H).

[References]

[1] Chemical Communications, 2012, vol. 48, # 34, p. 4115 - 4117
[2] Patent: EP2963027, 2016, A1. Location in patent: Paragraph 0470; 0471; 0472
[3] Journal of Medicinal Chemistry, 2017, vol. 60, # 12, p. 4869 - 4881
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