3,4-Difluorophenol

Base Information

• Chemical Name: 3,4-Difluorophenol
• CAS No.: 2713-33-9
• Molecular Formula: C6H4F2O
• Molecular Weight: 130.094
• Hs Code.: 29081000
• European Community (EC) Number: 424-300-1,608-046-9
• DSSTox Substance ID: DTXSID50181595
• Nikkaji Number: J658.522A
• Wikidata: Q72463655
• Mol file: 2713-33-9.mol

Synonyms:3,4-Difluorophenol;2713-33-9;Phenol, 3,4-difluoro-;3,4-difluoro phenol;MFCD00010315;3,4-difluoro-phenol;SCHEMBL15677;3,4-Difluorophenol, 99%;BNPWVUJOPCGHIK-UHFFFAOYSA-;DTXSID50181595;HMS1719N03;BCP31751;AKOS000121594;CS-W020114;PS-9149;AC-23579;AM20040067;FT-0614297;EN300-16591;J-511155;Z56347116

Chemical Property of 3,4-Difluorophenol

Chemical Property:

• Appearance/Colour: white to light yellow crystals
• Vapor Pressure: 0.53mmHg at 25°C
• Melting Point: 34-38 °C(lit.)
• Refractive Index: 1.495
• Boiling Point: 184.6 °C at 760 mmHg
• PKA: 8.98±0.18(Predicted)
• Flash Point: 57.8 °C
• PSA: 20.23000
• Density: 1.351 g/cm³
• LogP: 1.67040
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 130.02302107
• Heavy Atom Count: 9
• Complexity: 97.1

Purity/Quality:

99% ^*data from raw suppliers

3,4-Difluorophenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,Xn,C,F
• Hazard Codes: Xi,F,C,Xn
• Statements: 36/37/38-34-20/21/22-11-21/22
• Safety Statements: 26-36-45-36/37/39-16

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1O)F)F
• Uses: Intermediates of Liquid Crystals

Technology Process of 3,4-Difluorophenol

There total 11 articles about 3,4-Difluorophenol 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: 92.0%

(3,4-difluorophenyl)boronic acid (168267-41-2) → 3,4-difluorophenol (2713-33-9)

Guidance literature:

With dihydrogen peroxide; In water; at 20 ℃; for 0.0833333h;

DOI:10.1016/j.tetlet.2019.151044

Reference yield: 31.0%

3,4 difluorobenzaldehyde (34036-07-2) → 3,4-difluorophenol (2713-33-9)

Guidance literature:

With 4-hydroxyacetophenone monooxygenase from P_. fluorescens ACB; oxygen; NADPH; In phosphate buffer; at 30 ℃; for 1h; pH=8.0; Enzyme kinetics;

DOI:10.1002/adsc.200404307

Reference yield:

3,4-difluoronitrobenzene (369-34-6) → 3,4-difluorophenol (2713-33-9)

Guidance literature:

Multi-step reaction with 3 steps

1: Fe, HCl

2: NaNO₂, H₂SO₄

3: heat

With hydrogenchloride; sulfuric acid; iron; sodium nitrite;

DOI:10.1080/00268948408071832

upstream raw materials:

3,4-difluoroaniline

ortho-difluorobenzene

3,4 difluorobenzaldehyde

3,4-difluoronitrobenzene

Downstream raw materials:

2-(3,4-difluorophenoxy)acetic acid

1-(3,4-difluorophenoxy)-2,3-epoxypropane

4-(3,4-difluorophenoxy)benzaldehyde

(S)-1-t-Butoxycarbonyl-2-(3,4-difluorophenoxymethyl)-pyrrolidine

Refernces

• 1、 Greig, Ian R.,Macauley, Matthew S.,Williams, Ian H.,Vocadlo, David J.. "Probing synergy between two catalytic strategies in the glycoside hydrolase O-GlcNAcase using multiple linear free energy relationships". supporting information; experimental part. p. 13415 - 13422. Retrieved 2010/01/16.
• 2、 Fujimoto, Kazuo,Tokuda, Yuichiro,Maekawa, Hirofumi,Matsubara, Yoshiharu,Mizuno, Takumi,Nishiguchi, Ikuzo. "Selective and one-pot formation of phenols by anodic oxidation". . p. 3889 - 3896. Retrieved 2007/10/03.