3-(3-(Trifluoromethyl)phenyl)propanenitrile

Base Information

• Chemical Name: 3-(3-(Trifluoromethyl)phenyl)propanenitrile
• CAS No.: 95096-06-3
• Molecular Formula: C10H8 F3 N
• Molecular Weight: 199.175
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID40440340
• Wikidata: Q72512490
• Mol file: 95096-06-3.mol

Synonyms:95096-06-3;3-(3-(trifluoromethyl)phenyl)propanenitrile;3-[3-(trifluoromethyl)phenyl]propanenitrile;3-[3-(Trifluoromethyl)phenyl]-propanenitrile;3-(3-Trifluoromethyl-phenyl)-propionitrile;Benzenepropanenitrile, 3-(trifluoromethyl)-;SCHEMBL1833487;DTXSID40440340;WQFANOZTLIFBLX-UHFFFAOYSA-N;MFCD04973009;3-Trifluoromethyl-benzenepropanenitrile;AKOS010643845;PS-8230;3-(3'-Trifluoromethylphenyl)propionitrile;CS-0156939;D84171;EN300-1929099

Chemical Property of 3-(3-(Trifluoromethyl)phenyl)propanenitrile

Chemical Property:

• Boiling Point: 257.4°Cat760mmHg
• Flash Point: 109.5°C
• PSA: 23.79000
• Density: 1.202g/cm³
• LogP: 3.16158
• Storage Temp.: 2-8°C
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 199.06088375
• Heavy Atom Count: 14
• Complexity: 225

Purity/Quality:

98%min ^*data from raw suppliers

3-[3-(Trifluoromethyl)phenyl]propanenitrile ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)C(F)(F)F)CCC#N

Technology Process of 3-(3-(Trifluoromethyl)phenyl)propanenitrile

There total 5 articles about 3-(3-(Trifluoromethyl)phenyl)propanenitrile 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: 88.5%

m-trifluoromethyl-α-bromohydrocinnamonitrile (1015065-53-8) → 3-(3-(trifluoromethyl)phenyl)propanenitrile (95096-06-3)

Guidance literature:

m-trifluoromethyl-α-bromohydrocinnamonitrile; With acetic acid; zinc; In water; at 20 - 65 ℃; for 4.5h;

With hydrogenchloride; In water; toluene; for 0.166667h; Product distribution / selectivity;

Reference yield: 78.0%

3-bromo-1-trifluoromethylbenzene (401-78-5) + acrylonitrile (107-13-1,25014-41-9) → 3-(3-(trifluoromethyl)phenyl)propanenitrile (95096-06-3)

Guidance literature:

With manganese; water; trifluoroacetic acid; cobalt 2,2'-bipyridine dibromide; lithium bromide; In pyridine; N,N-dimethyl-formamide; at 50 ℃;

DOI:10.1021/jo060855f

Reference yield: 58.0%

3-Trifluoromethylbenzyl chloride (705-29-3) + cyanomethyl bromide (590-17-0) → 3-(3-(trifluoromethyl)phenyl)propanenitrile (95096-06-3)

Guidance literature:

With nickel; In 1,2-dimethoxyethane; at 85 ℃; for 0.25h;

DOI:10.1055/s-1984-30990

upstream raw materials:

3-[3-(trifluoromethyl)phenyl]-2-propenenitrile

3-Trifluoromethylbenzyl chloride

cyanomethyl bromide

3-bromo-1-trifluoromethylbenzene

Downstream raw materials:

3-(3-trifluoromethylphenyl)propanoic acid

3‐[3‐(trifluoromethyl)phenyl]propan‐1‐amine

3-(3-Benzoyl-2-methyl-isothioureido)-4-(3-trifluoromethyl-benzyl)-1H-pyrrole-2-carboxylic acid methyl ester

3-(3-Benzoyl-thioureido)-4-(3-trifluoromethyl-benzyl)-1H-pyrrole-2-carboxylic acid methyl ester

Refernces

• 1、 Yi, Ce,Xing, Gang,Wang, Siqi,Li, Xiaoran,Liu, Yichuang,Li, Jinyan,Lin, Bin,Woo, Anthony Yiu-Ho,Zhang, Yuyang,Pan, Li,Cheng, Maosheng. "Design, synthesis and biological evaluation of 8-(2-amino-1-hydroxyethyl)-6-hydroxy-1,4-benzoxazine-3(4H)-one derivatives as potent β2-adrenoceptor agonists". . . Retrieved 2019/11/26.
• 2、 Amatore, Muriel,Gosmini, Corinne,Perichon, Jacques. "CoBr2(Bpy): An efficient catalyst for the direct conjugate addition of aryl halides or triflates onto activated olefins". . p. 6130 - 6134. Retrieved 2007/10/03.