1-Allyl-4-(trifluoromethyl)benzene

Base Information

• Chemical Name: 1-Allyl-4-(trifluoromethyl)benzene
• CAS No.: 1813-97-4
• Molecular Formula: C10H9F3
• Molecular Weight: 186.177
• Hs Code.: 2903999090
• European Community (EC) Number: 631-469-5
• DSSTox Substance ID: DTXSID40463312
• Nikkaji Number: J896.862D
• Wikidata: Q82288168
• Mol file: 1813-97-4.mol

Synonyms:1-Allyl-4-(trifluoromethyl)benzene;1813-97-4;1-prop-2-enyl-4-(trifluoromethyl)benzene;3-[(4-Trifluoromethyl)phenyl]-1-propene;MFCD09801115;Benzene, 1-(2-propen-1-yl)-4-(trifluoromethyl)-;Benzene, 1-(2-propenyl)-4-(trifluoromethyl)-;1-(prop-2-en-1-yl)-4-(trifluoromethyl)benzene;SCHEMBL8002836;DTXSID40463312;AEVBWCOLYXWNMX-UHFFFAOYSA-N;1-Allyl-4-trifluoromethyl-benzene;AKOS006283748;1-Allyl-4-(trifluoromethyl)benzene, 95%;EN300-698361

Chemical Property of 1-Allyl-4-(trifluoromethyl)benzene

Chemical Property:

• Vapor Pressure: 1.48mmHg at 25°C
• Refractive Index: n20/D1.449
• Boiling Point: 176.3oC at 760 mmHg
• Flash Point: 52.2oC
• PSA: 0.00000
• Density: 1.112g/cm3
• LogP: 3.43390
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 186.06563477
• Heavy Atom Count: 13
• Complexity: 164

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-Allyl-4-(trifluoromethyl)benzene 95% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 10-22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CCC1=CC=C(C=C1)C(F)(F)F
• Uses: Reactant for:Stereoselective preparation of alkenyl nitriles via FeCl2-catalyzed oxidationRegioselective intermolecular allylic C-H alkylation with bis-sulfoxide/Pd(OAc)2 catalyst

Technology Process of 1-Allyl-4-(trifluoromethyl)benzene

There total 16 articles about 1-Allyl-4-(trifluoromethyl)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: 62.0%

Allyl acetate (591-87-7) + p-trifluoromethylphenyl bromide (402-43-7) → 1-allyl-4-(trifluoromethyl)benzene (1813-97-4)

Guidance literature:

With pyridine; tetrabutyl ammonium fluoride; cobalt(II) bromide; at 50 ℃; Electrolysis;

DOI:10.1021/jo026421b

Reference yield: 60.0%

Allyl acetate (591-87-7) + 4-Iodobenzotrifluoride (455-13-0) → 4,4'-bis(trifluoromethyl)biphenyl (581-80-6) + 1-allyl-4-(trifluoromethyl)benzene (1813-97-4)

Guidance literature:

Allyl acetate; With indium(III) chloride; N,N-dimethylbutylamine; lithium chloride; indium; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In N,N-dimethyl-formamide; at 35 ℃;

4-Iodobenzotrifluoride; In N,N-dimethyl-formamide; at 100 ℃;

DOI:10.1002/adsc.200404125

Reference yield: 60.0%

4-(trifluoromethyl)phenylmagnesium bromide (402-51-7) + allyl bromide (106-95-6) → 1-allyl-4-(trifluoromethyl)benzene (1813-97-4)

Guidance literature:

In diethyl ether; for 48h; Ambient temperature;

DOI:10.1002/hlca.19970800719

upstream raw materials:

4-(trifluoromethyl)phenylmagnesium bromide

allyl bromide

4-chlorobenzotrifluoride

3-chloroprop-1-ene

Downstream raw materials:

3-(p-(trifluoromethyl)phenyl)-2-methoxypropylmercuric chloride

2-(4-(trifluoromethyl)phenyl)acetaldehyde

(E)-methyl 2-nitro-5-(4-(trifluoromethyl)phenyl)pent-4-enoate

C₁₃H₁₂F₃NO₄