ChemicalBook--->CAS DataBase List--->882678-96-8

882678-96-8

882678-96-8 Structure

882678-96-8 Structure
IdentificationBack Directory
[Name]

3-Amino-2-methylphenylboronic acid, pinacol ester
[CAS]

882678-96-8
[Synonyms]

187589
(3-amino-3-methylphenyl)boronic acid
3-AMino-2-Metyl phenyl boronicacid pinacol ester
3-Amino-2-methylphenylboronic acid, pinacol ester
2-Methyl-3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)aniline
[2-Methyl-3-(4,4,5,5-tetraMethyl-[1,3,2]dioxaborolan-2-yl)phenyl]aMine
BenzenaMine, 2-Methyl-3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-
[Molecular Formula]

C13H20BNO2
[MDL Number]

MFCD11054038
[MOL File]

882678-96-8.mol
[Molecular Weight]

233.11
Chemical PropertiesBack Directory
[Boiling point ]

365.3±35.0 °C(Predicted)
[density ]

1.03±0.1 g/cm3(Predicted)
[storage temp. ]

2-8°C, protect from light
[form ]

solid
[pka]

4.44±0.10(Predicted)
[Appearance]

Off-white to light yellow Solid
[InChI]

InChI=1S/C13H20BNO2/c1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h6-8H,15H2,1-5H3
[InChIKey]

JMKMGPGFYMANCA-UHFFFAOYSA-N
[SMILES]

C1(N)=CC=CC(B2OC(C)(C)C(C)(C)O2)=C1C
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P261-P305+P351+P338
[Hazard Codes ]

Xn
[Risk Statements ]

22
[WGK Germany ]

3
[HS Code ]

2931900090
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Acute Tox. 4 Oral
Spectrum DetailBack Directory
[Spectrum Detail]

3-Amino-2-methylphenylboronic acid, pinacol ester(882678-96-8)1HNMR
3-Amino-2-methylphenylboronic acid, pinacol ester(882678-96-8)1HNMR
Hazard InformationBack Directory
[Synthesis]

2-METHYL-3-NITROPHENYLBORONIC ACID, PINACOL ESTER

910235-64-2

3-Amino-2-methylphenylboronic acid, pinacol ester

882678-96-8

General procedure for the synthesis of 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline from 4,4,5,5-tetramethyl-2-(2-methyl-3-nitrophenyl)-1,3,2-dioxaborolan-2-yl)aniline: in a 500 mL round-bottomed flask 4,4,5,5-tetramethyl-2-(2-methyl-3-nitrophenyl) -1,3,2-dioxaborolane(6) (8.44 g, 32.1 mmol) and methanol (150 mL) in a 500 mL round-bottom flask equipped with a magnetic stirrer. After the reaction system was evacuated twice and replaced with argon, 10% palladium carbon catalyst (50% wet weight, 425 mg dry weight) was added. The reaction system was again evacuated and replaced with hydrogen three times. The reaction was stirred at room temperature for 13 hours under hydrogen balloon pressure. Upon completion of the reaction, the system was evacuated twice and replaced with argon, filtered through a diatomaceous earth pad (521) and the filtrate was concentrated under vacuum. The resulting residue was dried under high vacuum for 24 h to afford 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (7) in quantitative yield (8.16 g) as a white solid with a melting point of 110-112 °C; mass spectrum (ESI+) m/z 234 (M+H).

[References]

[1] Patent: US2009/82330, 2009, A1. Location in patent: Page/Page column 24
[2] Patent: WO2008/33858, 2008, A2. Location in patent: Page/Page column 130; 137
[3] Patent: WO2009/137596, 2009, A1. Location in patent: Page/Page column 69-70
[4] Patent: WO2008/33858, 2008, A2. Location in patent: Page/Page column 130; 137
[5] Patent: WO2009/77334, 2009, A1. Location in patent: Page/Page column 87
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