5-Bromo-2-methylbenzotrifluoride

Base Information

• Chemical Name: 5-Bromo-2-methylbenzotrifluoride
• CAS No.: 86845-27-4
• Molecular Formula: C8H6BrF3
• Molecular Weight: 239.035
• Hs Code.: 2903999090
• DSSTox Substance ID: DTXSID80379625
• Wikidata: Q82169509
• Mol file: 86845-27-4.mol

Synonyms:5-Bromo-2-methylbenzotrifluoride;86845-27-4;4-bromo-1-methyl-2-(trifluoromethyl)benzene;4-Methyl-3-(trifluoromethyl)bromobenzene;4-Bromo-2-(trifluoromethyl)toluene;Benzene, 4-bromo-1-methyl-2-(trifluoromethyl)-;MFCD01631587;4-bromo-1-methyl-2-trifluoromethyl-benzene;SCHEMBL195209;DTXSID80379625;SJHQOORTVDSIMM-UHFFFAOYSA-N;AKOS005256209;AM62332;CS-W012830;PS-7610;BP-20386;SY032240;4-bromo-1-methyl-2-trifluoromethylbenzene;FT-0620107;EN300-56055

Chemical Property of 5-Bromo-2-methylbenzotrifluoride

Chemical Property:

• Vapor Pressure: 1.14mmHg at 25°C
• Refractive Index: 1.4870
• Boiling Point: 181.8 °C at 760 mmHg
• Flash Point: 69.7 °C
• PSA: 0.00000
• Density: 1.538 g/cm³
• LogP: 3.77630
• Storage Temp.: 2-8°C
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 237.96050
• Heavy Atom Count: 12
• Complexity: 155

Purity/Quality:

99% ^*data from raw suppliers

4-Bromo-2-(trifluoromethyl)toluene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F
• Hazard Codes: F
• Statements: 10-36/37/38
• Safety Statements: 16-26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)Br)C(F)(F)F

Technology Process of 5-Bromo-2-methylbenzotrifluoride

There total 1 articles about 5-Bromo-2-methylbenzotrifluoride 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: 85.9%

3-(trifluoromethyl)-4-methylaniline (65934-74-9) → 4-bromo-1-methyl-2-(trifluoromethyl) benzene (86845-27-4)

Guidance literature:

3-(trifluoromethyl)-4-methylaniline; With hydrogen bromide; acetic acid; In water; at 30 - 95 ℃; for 0.5h; Inert atmosphere; Large scale;

With sodium nitrite; In water; at 0 ℃; for 1h; Inert atmosphere; Large scale;

With hydrogen bromide; copper(I) bromide; In water; at 65 ℃; for 1h; Concentration; Temperature; Large scale;

Reference yield: 100.0%

4-bromo-1-methyl-2-(trifluoromethyl) benzene (86845-27-4) → 4-bromo-1-(bromomethyl)-2-(trifluoromethyl)benzene (335013-18-8)

Guidance literature:

With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; at 90 ℃; for 4h;

Reference yield: 87.0%

4-bromo-1-methyl-2-(trifluoromethyl) benzene (86845-27-4) → 4-bromo-2-(trifluoromethyl)benzoic acid (320-31-0)

Guidance literature:

With cerium(III) chloride; 1,1,1-trichloroethanol; oxygen; In acetonitrile; at 60 ℃; Irradiation;

DOI:10.1007/s11426-021-1032-7

upstream raw materials:

3-(trifluoromethyl)-4-methylaniline

Downstream raw materials:

4-bromo-1-(bromomethyl)-2-(trifluoromethyl)benzene

2-(4-bromo-2-(trifluoromethyl)phenyl)acetonitrile

4-bromo-1-(dibromomethyl)-2-(trifluoromethyl)benzene

2-(4-Methyl-3-trifluoromethyl-phenyl)-propan-2-ol

Refernces