3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Basic Information

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CAS Number

857530-80-4

Molecular Formula

C11H19BN2O2

Molecular Weight

222.1 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Basic Physical Properties

Melting Point

163-168 °C

SMILES

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Cc1n[nH]c(C)c1B2OC(C)(C)C(C)(C)O2

InChI

InChI=1S/C11H19BN2O2/c1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12/h1-6H3,(H,13,14)

InChIKey

GNUDAJTUCJEBEI-UHFFFAOYSA-N

LogP

1.3257399999999997

Topological Polar Surface Area

47.14 Å²

Hydrogen Bond Donor/Acceptor

1 / 4

Complexity

267

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H332 Harmful if inhaled
Acute toxicity, inhalation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
3,5-DIMETHYL-1H-PYRAZOLE-4-BORONIC ACID, PINACOL ESTER
3,5-Dimethyl-pyrazole-4-boronic acid
3,5-DIMETHYLPYRAZOLE-4-BORONIC ACID PINACOL ESTER
3,5-dimethylpyrazole-4-boronic
3,5-DiMethylpyrazole-4-boronic acid
3,5-Dimethylpyrazole-4-Boronic Acid, Pinacol Ester
3,5-DIMETHYLPYRAZOLE-4-BORONIC ACID,PINACOL ESTER
GNUDAJTUCJEBEI-UHFFFAOYSA-N
ZXBA000130
BCP12566
SBB096250
OR2255
KM2358
3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
3,5-dimethyl-4-(4,4,5,5-tetramethyl-[1,3,
3,5-Dimethylpyrazole-4-boronic acid pinacol ester

MDL Number

MFCD05663852

Customs Code

2934999090

FAQ

What are the physical and chemical properties of 3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CAS: 857530-80-4)?

3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is a crystalline solid with a molecular weight of approximately 324.44 g/mol. It has low solubility in water but is soluble in organic solvents like DMSO. The compound exhibits moderate reactivity, particularly in reactions involving boron-containing functionalities. It is stable under normal conditions but should be stored in a cool, dry place to avoid degradation.

How is 3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CAS: 857530-80-4) typically synthesized?

3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is typically synthesized via a boronate ester formation reaction. This involves the coupling of a boronic acid or ester with 3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole using a palladium catalyst under standard cross-coupling conditions. The yield and selectivity of this reaction can be optimized by adjusting the catalyst and reaction conditions.

What industries use 3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CAS: 857530-80-4)?

3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is used in pharmaceuticals for the synthesis of bioactive compounds. It also has applications in polymer synthesis, where it can act as a functional monomer. Additionally, it is utilized in the development of sensors and as precursor materials in semiconductor manufacturing due to its unique boron-containing structure.

What precautions should be taken when handling 3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CAS: 857530-80-4)?

When handling 3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole, it is essential to use appropriate personal protective equipment (PPE), including gloves, goggles, and lab coats. The compound should be stored in a fume hood or a sealed container to minimize exposure. In case of spillage, the area should be ventilated and the spill cleaned up using appropriate absorbents. Always refer to the Material Safety Data Sheet (MSDS) for detailed safety information and emergency procedures.