864068-80-4

Basic information

• Product Name: [3-(1H-PYRAZOL-1-YL)PHENYL]METHANOL
• Synonyms: (3-PYRAZOL-1-YL-PHENYL)-METHANOL;[3-(1H-PYRAZOL-1-YL)PHENYL]METHANOL;[3-(1H-Pyrazol-1-yl)phenyl]methanol 90%;benzenemethanol, 3-(1H-pyrazol-1-yl)-;3-(1H-Pyrazol-1-yl)benzyl alcohol 90%;[3-(1-pyrazolyl)phenyl]methanol;3-(1H-Pyrazol-1-yl)benzylalcohol90%
• CAS NO: 864068-80-4
• Molecular Formula: C₁₀H₁₀N₂O
• Molecular Weight: 174.2
• Product Categories: Hydroxymethyl's;Phenyls & Phenyl-Het;Phenyls & Phenyl-Het
• Mol File: 864068-80-4.mol
• Article Data: 2

Chemical Properties

• Boiling Point: 338.9 °C at 760 mmHg
• Flash Point: 158.7 °C
• Appearance: /
• Density: 1.16g/cm³
• Vapor Pressure: 3.71E-05mmHg at 25°C
• Refractive Index: 1.604
• PKA: 14.19±0.10(Predicted)
• CAS DataBase Reference: [3-(1H-PYRAZOL-1-YL)PHENYL]METHANOL(CAS DataBase Reference)
• NIST Chemistry Reference: [3-(1H-PYRAZOL-1-YL)PHENYL]METHANOL(864068-80-4)
• EPA Substance Registry System: [3-(1H-PYRAZOL-1-YL)PHENYL]METHANOL(864068-80-4)

Safety Data

• HazardClass: IRRITANT
• Hazardous Substances Data: 864068-80-4(Hazardous Substances Data)

Usage

General Description

"[3-(1H-PYRAZOL-1-YL)PHENYL]METHANOL is a chemical compound with the molecular formula C11H10N2O. It is a white to light yellow solid that is used in the synthesis of pharmaceuticals and agrochemicals. The compound contains a phenyl ring substituted with a pyrazol-1-yl group and a methanol group, and it is often employed as a reagent in organic chemistry reactions. Its structure and properties make it useful for the development of new drugs and agrochemicals, as well as in the study of chemical reactions and mechanisms."

InChI:InChI=1/C10H10N2O/c13-8-9-3-1-4-10(7-9)12-6-2-5-11-12/h1-7,13H,8H2

Upstream product

• 288-13-1 NH-pyrazole 
• 57455-06-8 3-iodobenzylalcohol 
• 15852-73-0 (3-Bromophenyl)methanol 

Relevant articles and documents

Pyrazole-Based PCN Pincer Complexes of Palladium(II): Mono- and Dinuclear Hydroxide Complexes and Ligand Rollover C-H Activation

Palladium complexes of the novel unsymmetrical phosphine pyrazole-containing pincer ligands PCNH (PCNH = 1-[3-[(di-tert-butylphosphino)methyl]phenyl]-1H-pyrazole) and PCNMe (PCNMe = 1-[3-[(di-tert-butylphosphino)methyl]phenyl]-5-methyl-1H-pyrazole) have been prepared and characterized through single-crystal X-ray diffraction and multinuclear 1H, 13C{1H}, and 31P{1H} NMR spectroscopy. In preparations of the monomeric hydroxide species (PCNH)Pd(OH), an unexpected N detachment followed by C-H activation on the heterocycle 5-position took place resulting in conversion of the monoanionic {P,C-,N} framework into a dianionic {P,C-,C-} ligand set. The dinuclear hydroxide-bridged species (PCNH)Pd(μ-OH)Pd(PCC) was the final product obtained under ambient conditions. The "rollover" activation was followed via 31P{1H} NMR spectroscopy, and dinuclear cationic μ-OH and monomeric PdII hydroxide intermediates were identified. DFT computational analysis of the process (M06//6-31G, THF) showed that the energy barriers for the pyrazolyl rollover and for C-H activation through a σ-bond metathesis reaction are low enough to be overcome under ambient-temperature conditions, in line with the experimental findings. In contrast to the PCNH system, no "rollover" reactivity was observed in the PCNMe system, and the terminal hydroxide complex (PCNMe)Pd(OH) could be readily isolated and fully characterized. (Chemical Equation Presented).