4-Bromo-3-fluorobenzaldehyde

Base Information

• Chemical Name: 4-Bromo-3-fluorobenzaldehyde
• CAS No.: 133059-43-5
• Molecular Formula: C7H4BrFO
• Molecular Weight: 203.011
• Hs Code.: 29130000
• European Community (EC) Number: 623-353-8
• DSSTox Substance ID: DTXSID90382645
• Nikkaji Number: J3.513.376C
• Wikidata: Q72455743
• Mol file: 133059-43-5.mol

Synonyms:4-Bromo-3-fluorobenzaldehyde;133059-43-5;3-fluoro-4-bromobenzaldehyde;BENZALDEHYDE, 4-BROMO-3-FLUORO-;MFCD03095000;4-bromo-3-fluoro-benzaldehyde;3-fluoro-4-bromo benzaldehyde;SCHEMBL361060;4-bromo-3-fluoro benzaldehyde;DTXSID90382645;SWHUROFMIMHWKS-UHFFFAOYSA-N;BCP24588;4-Bromo-3-fluorobenzaldehyde, 97%;AC-166;AKOS005064039;CL-0798;CS-W007518;PB48603;PS-8177;SY014362;AM20020403;B4319;FT-0600886;J3.513.376C;A21238;EN300-105027;J-006296;J-514718;Z1079442824

Chemical Property of 4-Bromo-3-fluorobenzaldehyde

Chemical Property:

• Vapor Pressure: 0.0384mmHg at 25°C
• Melting Point: 55-59℃
• Refractive Index: 1.584
• Boiling Point: 240.2 °C at 760 mmHg
• Flash Point: 99.1 °C
• PSA: 17.07000
• Density: 1.67 g/cm³
• LogP: 2.40070
• Storage Temp.: Room temperature.
• Solubility.: soluble in Methanol
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 201.94296
• Heavy Atom Count: 10
• Complexity: 129

Purity/Quality:

98% ^*data from raw suppliers

4-Bromo-3-fluorobenzaldehyde ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C=O)F)Br
• Uses: 4-Bromo-3-fluorobenzaldehyde is used in preparation of the Deuterated Dihydropyrimidine compound and their application as anti-HBV agent.

Technology Process of 4-Bromo-3-fluorobenzaldehyde

There total 8 articles about 4-Bromo-3-fluorobenzaldehyde 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: 80.0%

carbon monoxide (201230-82-2) + 4-bromo-3-fluoroiodobenzene (136434-77-0) → 4-bromo-3-fluorobenzaldehyde (133059-43-5)

Guidance literature:

With rhodium(III) chloride trihydrate; hydrogen; triethylamine; triphenylphosphine; In N,N-dimethyl acetamide; at 90 ℃; for 12h; under 7500.75 Torr; Autoclave;

DOI:10.3762/bjoc.16.61

Reference yield: 56.0%

carbon dioxide (124-38-9,18923-20-1) + 4-bromo-3-fluoroiodobenzene (136434-77-0) → 4-bromo-3-fluorobenzaldehyde (133059-43-5)

Guidance literature:

With rhodium(III) iodide; hydrogen; acetic anhydride; triethylamine; triphenylphosphine; In N,N-dimethyl acetamide; at 100 ℃; for 24h; Autoclave;

DOI:10.1021/acs.orglett.8b02027

Reference yield: 55.0%

4-bromo-3-fluorobenzyl alcohol (222978-01-0) → 4-bromo-3-fluorobenzaldehyde (133059-43-5)

Guidance literature:

With manganese(IV) oxide; In chloroform; at 20 ℃;

upstream raw materials:

1-bromo-4-(bromomethyl)-2-fluorobenzene

4-bromo-3-fluorobenzyl alcohol

4-bromo-3-fluorobenzonitrile

1-bromo-4-(dibromomethyl)-2-fluorobenzene

Downstream raw materials:

4-bromo-3-fluorobenzyl alcohol

(+/-)-4-bromo-3-fluoro-1-(1-hydroxy-3-buten-1-yl)benzene

(4-bromo-3-fluoro-phenyl)-(4-chloro-phenyl)-methanol

3-fluoro-4-(5-(piperidin-1-yl)benzofuran-2-yl)benzaldehyde

Refernces

• 1、 Liu, Zhenghui,Yang, Zhenzhen,Yu, Bo,Yu, Xiaoxiao,Zhang, Hongye,Zhao, Yanfei,Yang, Peng,Liu, Zhimin. "Rhodium-Catalyzed Formylation of Aryl Halides with CO2 and H2". supporting information. p. 5130 - 5134. Retrieved 2018/09/13.
• 2、 -. "ORTHO AMINOAMIDES FOR THE TREATMENT OF CANCER". Page/Page column 103. . Retrieved 2010/09/05.