3-Bromo-5-fluoro-2-methylaniline

Base Information

• Chemical Name: 3-Bromo-5-fluoro-2-methylaniline
• CAS No.: 502496-36-8
• Molecular Formula: C7H7BrFN
• Molecular Weight: 204.042
• Hs Code.: 2921430090
• DSSTox Substance ID: DTXSID60372199
• Wikidata: Q72456135
• Mol file: 502496-36-8.mol

Synonyms:3-bromo-5-fluoro-2-methylaniline;502496-36-8;Benzenamine, 3-bromo-5-fluoro-2-methyl-;MFCD03094193;2-Amino-6-bromo-4-fluorotoluene;3-bromo-5-fluoro-2-methyl-aniline;3-Bromo-5-fluoro-2-methylbenzenamine;3-bromo-5-fluoro-2-methylphenylamine;SCHEMBL1088034;DTXSID60372199;DSYSVUWIAUMZDQ-UHFFFAOYSA-N;AMY20263;AKOS015888222;3-bromo-5-fluoro-2-methyl-phenylamine;CS-W005684;SB78435;3-Bromo-5-fluoro-2-methylaniline 97%;DS-16633;SY005445;FT-0766504;EN300-182768;A828026;J-512012

Chemical Property of 3-Bromo-5-fluoro-2-methylaniline

Chemical Property:

• Boiling Point: 259℃
• PKA: 2.36±0.10(Predicted)
• Flash Point: 110℃
• PSA: 26.02000
• Density: 1.589
• LogP: 3.06000
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 202.97459
• Heavy Atom Count: 10
• Complexity: 120

Purity/Quality:

96% 1H NMR ^*data from raw suppliers

3-Bromo-5-fluoro-2-methylaniline ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1Br)F)N

Technology Process of 3-Bromo-5-fluoro-2-methylaniline

There total 3 articles about 3-Bromo-5-fluoro-2-methylaniline 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: 100.0%

1-bromo-5-fluoro-2-methyl-3-nitrobenzene (502496-33-5) → 3-bromo-5-fluoro-2-methylbenzenamine (502496-36-8)

Guidance literature:

With ammonium chloride; In tetrahydrofuran; water; at 45 ℃; for 4h; Sealed tube; Green chemistry;

DOI:10.1021/acs.orglett.7b03216

Reference yield:

3-fluoro-6-methylaniline (367-29-3) → 3-bromo-5-fluoro-2-methylbenzenamine (502496-36-8)

Guidance literature:

With bromine;

Reference yield:

2-nitro-4-fluorotoluene (446-10-6) → 3-bromo-5-fluoro-2-methylbenzenamine (502496-36-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: trifluoroacetic acid; N-Bromosuccinimide; sulfuric acid / 16 h / 20 °C

2.1: hydrogenchloride; iron / water; methanol / 4 h / Reflux

2.2: pH 12

With hydrogenchloride; N-Bromosuccinimide; sulfuric acid; iron; trifluoroacetic acid; In methanol; water;

upstream raw materials:

1-bromo-5-fluoro-2-methyl-3-nitrobenzene

3-fluoro-6-methylaniline

2-nitro-4-fluorotoluene

Refernces

• 1、 -. "COMPOUNDS AND METHODS FOR TARGETED DEGRADATION OF KRAS". Paragraph 00249. . Retrieved 2021/10/15.
• 2、 -. "3-SUBSTITUTED PHENYLAMIDINE COMPOUNDS, PREPARATION AND USE THEREOF". Page/Page column 85; 89. . Retrieved 2020/07/31.