2,3,4,5,6-Pentafluorobenzyl alcohol

Base Information

• Chemical Name: 2,3,4,5,6-Pentafluorobenzyl alcohol
• CAS No.: 440-60-8
• Molecular Formula: C7H3F5O
• Molecular Weight: 198.092
• Hs Code.: 29062900
• European Community (EC) Number: 207-126-7
• NSC Number: 97003
• UNII: FYY8AJK1SP
• DSSTox Substance ID: DTXSID00196013
• Nikkaji Number: J150.865B
• Wikidata: Q27092878
• Metabolomics Workbench ID: 146348
• Mol file: 440-60-8.mol

Synonyms:Benzylalcohol, 2,3,4,5,6-pentafluoro- (6CI,7CI,8CI);(Hydroxymethyl)pentafluorobenzene;(Pentafluorophenyl)methanol;2,3,4,5,6-Pentafluorobenzenemethanol;NSC 97003;Pentafluorobenzyl alcohol;

Chemical Property of 2,3,4,5,6-Pentafluorobenzyl alcohol

Chemical Property:

• Appearance/Colour: white crystalline mass
• Vapor Pressure: 0.115mmHg at 25°C
• Melting Point: 37-38 °C(lit.)
• Refractive Index: 1.487
• Boiling Point: 181 °C at 760 mmHg
• PKA: 13.07±0.10(Predicted)
• Flash Point: 87.8 °C
• PSA: 20.23000
• Density: 1.593 g/cm³
• LogP: 1.87440
• Storage Temp.: Store below +30°C.
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 198.01040553
• Heavy Atom Count: 13
• Complexity: 162

Purity/Quality:

98% ^*data from raw suppliers

(Hydroxymethyl)pentafluorobenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, Xi
• Hazard Codes: Xn,Xi
• Statements: 22-36/37/38
• Safety Statements: 36-36/37/39-26-22-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C(C1=C(C(=C(C(=C1F)F)F)F)F)O
• Uses: 2,3,4,5,6-Pentafluorobenzyl alcohol was used in the synthesis of pentafluorobenzyloxy substituted metal-free phthalocyanine.

Technology Process of 2,3,4,5,6-Pentafluorobenzyl alcohol

There total 21 articles about 2,3,4,5,6-Pentafluorobenzyl alcohol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

perfluorobenzaldehyde (653-37-2) → (2,3,4,5,6-pentafluorophenyl)methanol (440-60-8)

Guidance literature:

perfluorobenzaldehyde; With C₂₄H₂₀Cl₂F₅NRuS; isopropyl alcohol; at 82 ℃; for 0.166667h;

With potassium hydroxide; at 82 ℃; for 0.5h;

DOI:10.1016/j.jorganchem.2016.02.003

Reference yield: 98.0%

2,3,4,5,6-pentafluorobenzoic anhydride (15989-99-8) → (2,3,4,5,6-pentafluorophenyl)methanol (440-60-8)

Guidance literature:

With sodium tetrahydroborate; In ethanol; for 1h;

Reference yield: 67.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + Pentafluorobenzene (363-72-4) → (2,3,4,5,6-pentafluorophenyl)methanol (440-60-8)

Guidance literature:

Pentafluorobenzene; With isopropylmagnesium chloride; In tetrahydrofuran; at 20 ℃; for 12h; Glovebox; Schlenk technique; Inert atmosphere;

formaldehyd; In tetrahydrofuran; at 20 ℃; for 6h; Glovebox; Schlenk technique; Inert atmosphere;

DOI:10.1021/acs.joc.5b02022

upstream raw materials:

2,3,4,5,6-pentafluorobenzylamine

methanol

Hexafluorobenzene

1-hydroxymethyl-1,2,3,4,5,6-hexafluoro-3,5-cyclohexadiene

Downstream raw materials:

2,4,6-tri(2,3,4,5,6-pentafluorobenzyloxy)benzaldehyde

4-nitro-benzoic acid-(2,3,4,5,6-pentafluoro-benzyl ester)

Refernces

• 1、 Stein, Felix,Kirsch, Marius,Beerhues, Julia,Albold, Uta,Sarkar, Biprajit. "Mono- and Di-Mesoionic Carbene-Boranes: Synthesis, Structures and Utility as Reducing Agents". supporting information. p. 2417 - 2424. Retrieved 2021/06/17.
• 2、 Zeng, Haisu,Wu, Jing,Li, Sihan,Hui, Christina,Ta, Anita,Cheng, Shu-Yuan,Zheng, Shengping,Zhang, Guoqi. "Copper(II)-Catalyzed Selective Hydroboration of Ketones and Aldehydes". . p. 401 - 406. Retrieved 2019/01/23.