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380151-86-0

380151-86-0 Structure

380151-86-0 Structure
IdentificationBack Directory
[Name]

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

380151-86-0
[Synonyms]

3-FormylPhen
2-dioxaborolan-2-yl)-benzaldehyde
3-FORMYLPHENYLBORONIC ACID, PINACOL ESTER
3-Formylbenzeneboronic acid, pinacol ester
3-Formylbenzeneboronic acid, pinacol ester 95+%
3-FormylPhenylboronic acid neopentyl ester pinacol ester
2-(3-Formylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-BENZALDEHYDE
Benzaldehyde, 3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-
[Molecular Formula]

C13H17BO3
[MDL Number]

MFCD05663872
[MOL File]

380151-86-0.mol
[Molecular Weight]

232.08
Chemical PropertiesBack Directory
[Melting point ]

50-54°C
[Boiling point ]

345.1±25.0 °C(Predicted)
[density ]

1.06±0.1 g/cm3(Predicted)
[storage temp. ]

Keep in dark place,Sealed in dry,Room Temperature
[solubility ]

soluble in Methanol
[form ]

powder to crystal
[color ]

White to Light yellow
[InChI]

1S/C13H17BO3/c1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15/h5-9H,1-4H3
[InChIKey]

IFYMOLFMYIDYEN-UHFFFAOYSA-N
[SMILES]

B2(OC(C(O2)(C)C)(C)C)c1cc(ccc1)C=O
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H335
[Precautionary statements ]

P261-P305+P351+P338
[Risk Statements ]

36/37/38
[Safety Statements ]

26-36/37/39
[WGK Germany ]

3
[HS Code ]

2931900090
[Storage Class]

11 - Combustible Solids
Spectrum DetailBack Directory
[Spectrum Detail]

3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-BENZALDEHYDE(380151-86-0)1HNMR
Hazard InformationBack Directory
[Synthesis]

3-Bromobenzaldehyde

3132-99-8

Bis(pinacolato)diboron

73183-34-3

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

380151-86-0

To a 500 mL sealed tube was added m-bromobenzaldehyde (9.25 g, 50.0 mmol), potassium acetate (9.8 g, 100 mmol), bis(pinacolato)diborane (15.3 g, 60.3 mmol) and 1,4-dioxane (50 mL). The reaction system was degassed with nitrogen for 15 min. Subsequently, Pd(dppf)Cl2 (0.82 g, 1.0 mmol) was added and the reaction mixture was stirred at 90°C overnight. Upon completion of the reaction, the mixture was filtered through a diatomaceous earth pad and the filtrate was separated by extraction with water and ethyl acetate. The organic layers were combined, dried with anhydrous Na2SO4 and concentrated under reduced pressure. The crude product was purified by column chromatography to afford 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (11.5 g, 99% yield) as a colorless liquid.LCMS (M + H)+: 233.2; 1H NMR (DMSO-d6, 300 MHz) δ: 10.06 (s, 1H), 8.21 (s, 1H), 8.01-8.04 (d, 1H), 7.96-7.99 (d, 1H), 7.61-7.66 (t, 1H), 1.33 (s, 12H).

[References]

[1] Patent: WO2014/202580, 2014, A1. Location in patent: Page/Page column 80; 81
[2] Patent: WO2014/202528, 2014, A1. Location in patent: Page/Page column 67
[3] Advanced Synthesis and Catalysis, 2016, vol. 358, # 6, p. 977 - 983
[4] Journal of Photochemistry and Photobiology A: Chemistry, 2018, vol. 364, p. 6 - 15
[5] Journal of the American Chemical Society, 2016, vol. 138, # 1, p. 84 - 87
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