3-Bromo-5-(trifluoromethyl)toluene

Base Information

• Chemical Name: 3-Bromo-5-(trifluoromethyl)toluene
• CAS No.: 86845-28-5
• Molecular Formula: C8H6BrF3
• Molecular Weight: 239.035
• Hs Code.: 2903999090
• European Community (EC) Number: 639-312-2
• DSSTox Substance ID: DTXSID10607549
• Wikidata: Q72446826
• Mol file: 86845-28-5.mol

Synonyms:3-bromo-5-(trifluoromethyl)toluene;86845-28-5;1-bromo-3-methyl-5-(trifluoromethyl)benzene;3-Bromo-5-methylbenzotrifluoride;MFCD01631585;1-bromo-3-methyl-5-trifluoromethyl-benzene;SCHEMBL2806676;DTXSID10607549;AKOS005257693;AM62551;CS-W012831;3-methyl-5-(trifluoromethyl)bromobenzene;AC-25925;DA-16956;DS-12718;SY021993;A19655;EN300-222492;J-511984;benzene, 1-bromo-3-methyl-5-(trifluoromethyl)-

Chemical Property of 3-Bromo-5-(trifluoromethyl)toluene

Chemical Property:

• Vapor Pressure: 1.32mmHg at 25°C
• Refractive Index: 1.474
• Boiling Point: 178.7 °C at 760 mmHg
• Flash Point: 67.1 °C
• PSA: 0.00000
• Density: 1.538 g/cm³
• LogP: 3.77630
• Storage Temp.: Sealed in dry,Room Temperature
• 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:

97% ^*data from raw suppliers

1-Bromo-3-methyl-5-(trifluoromethyl)benzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Bromo-5-(trifluoromethyl)toluene

There total 2 articles about 3-Bromo-5-(trifluoromethyl)toluene 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: 93.0%

3-bromo-5-methyl-benzoic acid (58530-13-5) → 1-bromo-3-methyl-5-(trifluoromethyl)benzene (86845-28-5)

Guidance literature:

With sulfur tetrafluoride; hydrogen fluoride; at 85 ℃; for 24h; Autoclave; Inert atmosphere;

DOI:10.1021/acs.joc.9b03011

Reference yield:

→ 1-bromo-3-methyl-5-(trifluoromethyl)benzene (86845-28-5)

Guidance literature:

Reference yield: 82.0%

1-bromo-3-methyl-5-(trifluoromethyl)benzene (86845-28-5) + N-(quinolin-8-yl)but‐3‐enamide → 4-(3-methyl-5-(trifluoromethyl)phenyl)-N-(quinolin-8-yl)butanamide

Guidance literature:

With bis(η3-allyl-μ-chloropalladium(II)); lithium acetate; water; cyanoacetic acid; N–phenyl–2–(dicyclohexylphosphino)pyrrole; 2.3-butanediol; at 130 ℃; for 18h; Inert atmosphere; Schlenk technique; Sealed tube;

DOI:10.1021/acs.orglett.9b04474

upstream raw materials:

3-bromo-5-methyl-benzoic acid

Downstream raw materials:

benzyl [(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-3-{(2R,3R)-3-[3-methyl-5-(trifluoromethyl)phenyl]oxiran-2-yl}propyl]carbamate

(1R,5S,7aS)-5-[2-bromo-5-(trifluoromethyl)phenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

1-ethenyl-3-methyl-5-(trifluoromethyl)benzene

3-methyl-5-(trifluoromethyl)phenol