1-Bromo-4-(difluoromethyl)benzene

Base Information

• Chemical Name: 1-Bromo-4-(difluoromethyl)benzene
• CAS No.: 51776-71-7
• Molecular Formula: C7H5BrF2
• Molecular Weight: 207.018
• Hs Code.: 29039990
• European Community (EC) Number: 813-573-4
• DSSTox Substance ID: DTXSID00375609
• Nikkaji Number: J3.329.186H
• Wikidata: Q72454416
• ChEMBL ID: CHEMBL4446968
• Mol file: 51776-71-7.mol

Synonyms:1-bromo-4-(difluoromethyl)benzene;51776-71-7;1-Bromo-4-difluoromethylbenzene;1-Bromo-4-difluoromethyl-benzene;MFCD06657964;1-Bromo-4-difluoromethylbenzene stabilized over potassium carbonate;Benzene, 1-bromo-4-(difluoromethyl)-;IOCETAMICACID(200MG);SCHEMBL249690;CHEMBL4446968;1-Bromo-4-difluoromethyl benzene;DTXSID00375609;p-bromo-alpha,alpha-difluorotoluene;BBL101059;STL554853;1-bromo-4-(difluoro-methyl)-benzene;AKOS005063348;AB91725;AM87027;1-Bromo-4-(difluoromethyl)benzene, 97%;AS-33066;SY041190;CS-0068749;FT-0678874;EN300-106997;A828766;J-504446

Chemical Property of 1-Bromo-4-(difluoromethyl)benzene

Chemical Property:

• Vapor Pressure: 0.31mmHg at 25°C
• Refractive Index: n20/D 1.514
• Boiling Point: 208.4 °C at 760 mmHg
• Flash Point: 79.8 °C
• PSA: 0.00000
• Density: 1.549 g/cm³
• LogP: 3.38670
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 205.95427
• Heavy Atom Count: 10
• Complexity: 97.8

Purity/Quality:

98%, ^*data from raw suppliers

1-Bromo-4-(difluoromethyl)benzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): http://www.chemspider.com/RecordView.aspx?rid=4ca182e7-fe38-493a-a731-2c1908c7a8ed
• Hazard Codes: http://www.chemspider.com/RecordView.aspx?rid=4ca182e7-fe38-493a-a731-2c1908c7a8ed
• Statements: 36/37/38
• Safety Statements: 26-37-60

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(F)F)Br

Technology Process of 1-Bromo-4-(difluoromethyl)benzene

There total 15 articles about 1-Bromo-4-(difluoromethyl)benzene 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: 87.0%

4-bromo-benzaldehyde (1122-91-4) → p-bromo-α,α-difluorotoluene (51776-71-7)

Guidance literature:

With potassium fluoride; formic acid; tetramethylammonium fluoride; N,N`-sulfuryldiimidazole; In N,N-dimethyl-formamide; at 25 ℃; for 4h; Reagent/catalyst; Solvent; Inert atmosphere;

DOI:10.1021/acs.orglett.9b00054

Reference yield: 85.0%

→ p-bromo-α,α-difluorotoluene (51776-71-7)

Guidance literature:

With potassium fluoride; formic acid; tetramethylammonium fluoride; N,N`-sulfuryldiimidazole; In N,N-dimethyl-formamide; at 20 ℃; for 4h; Inert atmosphere;

Reference yield: 82.0%

(4-bromophenyl)(fluoro)acetic acid (109050-30-8) → p-bromo-α,α-difluorotoluene (51776-71-7)

Guidance literature:

With silver nitrate; Selectfluor; In water; acetone; at 55 ℃; for 1h; Inert atmosphere; Schlenk technique;

DOI:10.1021/ol4009377

upstream raw materials:

4-bromo-benzaldehyde

2-(4-bromophenyl)-2,2-difluoroacetic acid ethyl ester

2-(4-bromophenyl)-2,2-difluoroacetic acid

1,4-bromoiodobenzene

Downstream raw materials:

1-bromo-4-(bromodifluoromethyl)benzene

((4-bromophenyl)methylene)dibenzene

2-(4-(difluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

N-(5-(4-(difluoromethyl)phenyl)-2-morpholinopyridin-4-yl)-5,7-difluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-amine

Refernces

• 1、 -. "PROCESSES FOR FLUORINATION". Paragraph 0179; 0184-0187; 0188. . Retrieved 2021/04/10.
• 2、 -. "PROCESSES FOR FLUORINATION". Paragraph 0188. . Retrieved 2020/03/05.