3-Bromo-4-fluoroaniline

Base Information

• Chemical Name: 3-Bromo-4-fluoroaniline
• CAS No.: 656-64-4
• Molecular Formula: C6H5BrFN
• Molecular Weight: 190.015
• Hs Code.: 29214200
• DSSTox Substance ID: DTXSID20381368
• Wikidata: Q72455671
• Mol file: 656-64-4.mol

Synonyms:3-Bromo-4-fluoroaniline;656-64-4;3-bromo-4-fluorophenylamine;3-Bromo-4-fluoro Aniline;benzenamine, 3-bromo-4-fluoro-;3-bromo-4-fluorobenzenamine;MFCD03788559;3-bromo-4-fluoro-aniline;3-Bromo-4-fluoro-phenylamine;3-bromo-4-fluoraniline;4-Fluoro-3-bromoaniline;3-bromo 4-fluoro-aniline;SCHEMBL148505;DTXSID20381368;KOWPUNQBGWIERF-UHFFFAOYSA-N;STK785969;3-Bromo-4-fluoroaniline, AldrichCPR;AKOS005257719;AC-3653;CS-W008702;PS-8397;SB40476;A8895;AM20060183;B2957;FT-0632765;EN300-85894;J-511924

Chemical Property of 3-Bromo-4-fluoroaniline

Chemical Property:

• Appearance/Colour: Colorless liquid
• Vapor Pressure: 0.0238mmHg at 25°C
• Melting Point: 34-36 °C
• Refractive Index: 1.596
• Boiling Point: 248.8 °C at 760 mmHg
• PKA: 3.58±0.10(Predicted)
• Flash Point: 104.3 °C
• PSA: 26.02000
• Density: 1.694 g/cm³
• LogP: 2.75160
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• Sensitive.: Air Sensitive
• Water Solubility.: Insoluble in water.
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 188.95894
• Heavy Atom Count: 9
• Complexity: 99.1

Purity/Quality:

98% ^*data from raw suppliers

3-Bromo-4-fluoroaniline 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T, Xi
• Hazard Codes: T,Xi
• Statements: 36/37/38-36-36/38-20/21/22
• Safety Statements: 26-36/37/39-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1N)Br)F
• Uses: 3-Bromo-4-fluoroaniline is used in organic synthesis as an intermediate of agrochemicals and active pharmaceutical ingredient.

Technology Process of 3-Bromo-4-fluoroaniline

There total 6 articles about 3-Bromo-4-fluoroaniline 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: 95.0%

3-bromo-4-fluorobenzoic acid (1007-16-5) → 3-bromo-4-fluoroaniline (656-64-4)

Guidance literature:

3-bromo-4-fluorobenzoic acid; With sulfuric acid; In chloroform; at 55 ℃;

With sodium azide; for 4h;

With sodium azide; sulfuric acid; at 55 ℃; for 16h;

Reference yield: 63.8%

2-bromo-1-fluoro-4-nitrobenzene (701-45-1) → 3-bromo-4-fluoroaniline (656-64-4)

Guidance literature:

With iron; In methanol; for 16h; Heating;

DOI:10.1021/jo00324a015

Reference yield:

o-fluorobromobenzene (1072-85-1) → 3-bromo-4-fluoroaniline (656-64-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 100 percent / 69.8percent nitric acid, conc. H₂SO₄ / 16 h / 20 °C

2: 63.8 percent / iron filings / methanol / 16 h / Heating

With sulfuric acid; nitric acid; iron; In methanol;

DOI:10.1021/jo00324a015

upstream raw materials:

3-bromo-4-fluorobenzoic acid

2-bromo-1-fluoro-4-nitrobenzene

o-fluorobromobenzene

3-bromo-4-fluorotoluene

Downstream raw materials:

3-bromo-4-fluoro-[bis-(2-hydroxy-6-oxo-cyclohex-1-enyl)-amino]-benzene

2-bromo-1-fluoro-4-isothiocyanatobenzene

N-(3-bromo-4-fluorophenyl)-6-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

(3-bromo-4-fluoro-phenyl)-pyrimidin-2-yl-amine

Refernces

• 1、 -. "NOVEL TRIAZINE COMPOUND, AND ORGANIC ELECTRONIC ELEMENT AND PLANT-GROWING LIGHTING THAT USE THE SAME". Paragraph 0088. . Retrieved 2018/07/28.
• 2、 -. "Substituted benzazoles and methods of their use as inhibitors of Raf kinase". Page 369-370. . Retrieved 2008/06/13.