1132-14-5

Basic information

• Product Name: 3,5-DI-TERT-BUTYL-1H-PYRAZOLE
• Synonyms: 1H-Pyrazole, 3,5-bis(1,1-dimethylethyl)-;3,5-DI-TERT-BUTYL-1H-PYRAZOLE
• CAS NO: 1132-14-5
• Molecular Formula: C₁₁H₂₀N₂
• Molecular Weight: 180.29
• Mol File: 1132-14-5.mol
• Article Data: 8

Chemical Properties

• Melting Point: 191-192 °C
• Boiling Point: 255.3°Cat760mmHg
• Flash Point: 95.5°C
• Appearance: /
• Density: 0.927g/cm³
• Vapor Pressure: 0.0264mmHg at 25°C
• Refractive Index: 1.483
• PKA: 15.60±0.10(Predicted)
• CAS DataBase Reference: 3,5-DI-TERT-BUTYL-1H-PYRAZOLE(CAS DataBase Reference)
• NIST Chemistry Reference: 3,5-DI-TERT-BUTYL-1H-PYRAZOLE(1132-14-5)
• EPA Substance Registry System: 3,5-DI-TERT-BUTYL-1H-PYRAZOLE(1132-14-5)

Safety Data

• Hazardous Substances Data: 1132-14-5(Hazardous Substances Data)

Usage

General Description

3,5-Di-tert-butyl-1H-pyrazole is a chemical compound with the molecular formula C11H19N3. It is a substituted pyrazole derivative with two tert-butyl groups attached to the 3 and 5 positions of the pyrazole ring. 3,5-DI-TERT-BUTYL-1H-PYRAZOLE is commonly used as a ligand in coordination chemistry and as a reagent in organic synthesis. It is also known for its potential applications in the pharmaceutical industry, particularly in the development of new drugs and pharmaceutical intermediates. 3,5-Di-tert-butyl-1H-pyrazole is highly stable and has low reactivity, making it a valuable tool for various chemical and biological processes.

InChI:InChI=1/C11H20N2/c1-10(2,3)8-7-9(13-12-8)11(4,5)6/h7H,1-6H3,(H,12,13)

Upstream product

• 112-90-3 (Z)-9-octadecen-1-amine 
• 1118-71-4 2,2,6,6-tetramethylheptane-3,5-dione 

Downstream Products

• 865138-52-9 methyl 4-((3,5-di-tert-butyl-1H-pyrazol-1-yl)methyl)benzoate 
• 865138-53-0 {4-[(3,5-di-tert-butyl-1H-pyrazol-1-yl)methyl]phenyl}methanol 
• 331943-39-6 bis-(3,5-di-tert-butyl-1H-pyrazol-1-yl)methane 
• 1422519-60-5 NiCl₂{3,5-di-tert-butyl-1-(3-phenoxypropyl)-1H-pyrazole} 
• 1422506-66-8 3,5-di-tert-butyl-1-(3-phenoxypropyl)-1H-pyrazole 
• 252912-94-0 tris(3,5-di-tert-butylpyrazolate)aluminium 
• 1261219-69-5 Al₂(((CH₃)3C)2C₃HN₂)3(C₆F₅)2(OCH₂CH₂OCH₃) 
• 1202919-36-5 1-(3,5-di-tert-butyl)pyrazolyl-dicyclohexylphosphine 
• 1094213-58-7 [Cu(2,6-dimethylphenyl phosphato)(3,5-di-tert-butyl pyrazole)]4 
• 871939-50-3 (C6H5)2Ga(μ-η1:η1-3,5-di-tert-butylpyrazolato)2Ga(C6H5)2 
• 860009-53-6 [(η2-3,5-di-tert-butylpyrazplate)AlH(μ:η1,η1-3,5-di-tert-butyl-pyrazolate)2AlH2] 

Relevant articles and documents

The X-ray crystal and molecular structure of 3,5-di-tert-butylpyrazole hydrochloride at 200 K

The title compound 1H,2H-3,5-di-tert-butylpyrazolium chloride (2) was prepared by reacting 1H-3,5-di-tert-butylpyrazole (1) with hydrochloric acid in methanol.The molecules of 2 are arrenged in the crystal in dimers bridged by the chlorine ion through strong and quite linear hydrogen bonds.Several surveys were performed via the Cambridge Structural Datebase searching for N+(sp2)-H...Cl- interactions and for prseudo-rings in which two chlorine ions were hydrogen bonded by two water molecules, both hydrogen atoms of each molecule being involved in the contacts.

Li+, Cu+, and Ag+ oligonuclear structures with the sterically demanding bis(3,5-tertbutylpyrazol-1-yl)dithioacetate heteroscorpionate ligand

The heteroscorpionate N2S2 donor ligand bis(3,5-tertbutylpyrazol-1-yl)dithioacetate (L) was prepared as a Li+ trinuclear complex, which co-crystallizes with tetrahydrofuran (THF) solvent molecules: [Li(L)]3(2.25)THF. When [Li(L)]3 was reacted with AgBF4 or [Cu(CH3CN)4]BF 4, the oligonuclear species [Ag(L)]3 and [Cu 5(L)4]BF4 were isolated and structurally characterized. The Ag+ complex presents an irregular trinuclear structure in which three AgL moieties define a central trigonal site that may potentially host a fourth metal ion. The Cu+ complex exhibits a highly symmetric pentanuclear structure in which four equivalent CuL moieties shape an internal tetrahedral site occupied by an additional Cu+ ion. According to electrospray-mass spectrometry (ESI-MS) and 1H diffusion NMR spectroscopy, the Ag+ and Cu+ complexes maintain oligonuclear structures in solution. In particular, the Cu+ pentanuclear complex, once dissolved, rapidly equilibrates with the tetranuclear species [Cu4(L)3]+. This is confirmed by the presence of two sets of NMR signals, which demonstrated a change in ratio at different complex concentrations effected by a NMR dilution titration. Variable temperature NMR experiments (210-303 K) defined the activation parameters associated with the fluxional behavior of [Cu5(L)4]BF 4 and [Cu4(L)3]+, and these results are consistent with intramolecular rearrangements in both species (ΔS ? 0).

Versatile Tri(pyrazolyl)phosphanes as Phosphorus Precursors for the Synthesis of Highly Emitting InP/ZnS Quantum Dots

Tri(pyrazolyl)phosphanes (5R1,R2) are utilized as an alternative, cheap and low-toxic phosphorus source for the convenient synthesis of InP/ZnS quantum dots (QDs). From these precursors, remarkably long-term stable stock solutions (>6 months) of P(OLA)3 (OLAH=oleylamine) are generated from which the respective pyrazoles are conveniently recovered. P(OLA)3 acts simultaneously as phosphorus source and reducing agent in the synthesis of highly emitting InP/ZnS core/shell QDs. These QDs are characterized by a spectral range between 530–620 nm and photoluminescence quantum yields (PL QYs) between 51–62 %. A proof-of-concept white light-emitting diode (LED) applying the InP/ZnS QDs as a color-conversion layer was built to demonstrate their applicability and processibility.