3,5-Difluoro-4-hydroxybenzaldehyde

Base Information

• Chemical Name: 3,5-Difluoro-4-hydroxybenzaldehyde
• CAS No.: 118276-06-5
• Molecular Formula: C7H4F2O2
• Molecular Weight: 158.104
• Hs Code.: 2913000090
• European Community (EC) Number: 642-694-3
• DSSTox Substance ID: DTXSID20436529
• Nikkaji Number: J3.133.827A
• Wikidata: Q72462939
• Mol file: 118276-06-5.mol

Synonyms:3,5-Difluoro-4-hydroxybenzaldehyde;118276-06-5;4-hydroxy-3,5-difluorobenzaldehyde;MFCD06797917;Benzaldehyde, 3,5-difluoro-4-hydroxy-;3,5-difluoro-4-hydroxy-benzaldehyde;SCHEMBL1922945;9H-Xanthen-9-one, 2-ethoxy-;DTXSID20436529;SKOYTQILPMNZQO-UHFFFAOYSA-N;BCP27472;BBL102518;CL8298;STL556321;AKOS005257853;AM84044;CS-W007581;PS-8812;SY064372;FT-0600729;EN300-83164;3,5-Difluoro-4-hydroxybenzaldehyde, AldrichCPR;J-511319;Z1201623849

Chemical Property of 3,5-Difluoro-4-hydroxybenzaldehyde

Chemical Property:

• Vapor Pressure: 0.254mmHg at 25°C
• Melting Point: 122-124 °C
• Refractive Index: 1.559
• Boiling Point: 198.5 °C at 760 mmHg
• PKA: 5.27±0.23(Predicted)
• Flash Point: 73.9 °C
• PSA: 37.30000
• Density: 1.464 g/cm³
• LogP: 1.48290
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Sensitive.: Air Sensitive
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 158.01793569
• Heavy Atom Count: 11
• Complexity: 139

Purity/Quality:

98%,99%, ^*data from raw suppliers

3,5-Difluoro-4-hydroxybenzaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1F)O)F)C=O
• Uses: 3,5-Difluoro-4-hydroxybenzaldehyde is used in the preparation of (Z)-2,6- difluoro-((2-methyl-5-oxooxazol-4(5H)-ylidene)methyl)phenylacetate.

Technology Process of 3,5-Difluoro-4-hydroxybenzaldehyde

There total 5 articles about 3,5-Difluoro-4-hydroxybenzaldehyde 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: 77.0%

2,6-difluorophenol (28177-48-2) + trifluoroacetic acid (76-05-1) → 3,5-difluoro-4-hydroxybenzaldehyde (118276-06-5)

Guidance literature:

With hexamethylenetetramine; for 28h; Reflux;

DOI:10.1002/chem.201805882

Reference yield: 73.0%

→ 3,5-difluoro-4-hydroxybenzaldehyde (118276-06-5)

Guidance literature:

Reference yield: 67.0%

hexamethylenetetramine (100-97-0) + 2,6-difluorophenol (28177-48-2) → 3,5-difluoro-4-hydroxybenzaldehyde (118276-06-5)

Guidance literature:

In trifluoroacetic acid; Heating;

DOI:10.1016/S0022-1139(03)00117-9

upstream raw materials:

hexamethylenetetramine

2,6-difluorophenol

trifluoroacetic acid

Downstream raw materials:

3,5-Difluoro-4-methoxybenzaldehyde

(Z)-4-(3,5-difluoro-4-hydroxybenzylidene)-2-methyl-1-propargyl-imidazoline-5-one

ethyl 2-(2,6-difluoro-4-formylphenoxy)acetate

(Z)-4-(3,5-difluoro-4-hydroxybenzylidene)-1-methoxy-2-methyl-1Himidazol-5(4H)-one

Refernces

• 1、 Feng, Guangfu,Luo, Chao,Yi, Haibo,Yuan, Lin,Luo, Xingyu,Lei, Chunyang,Nie, Zhou,Yao, Shouzhuo,Lin, Bin,Hu, Xiaoxiao,Wang, Honghui. "DNA mimics of red fluorescent proteins (RFP) based on G-quadruplex-confined synthetic RFP chromophores". . p. 10380 - 10392. Retrieved 2017.
• 2、 -. "FLUORINE-CONTAINING COMPOUND AND ANTI-CANCER MEDICAL USE THEREOF". Paragraph 0071; 0074-0075. . Retrieved 2022/04/03.