3-AMINO-5-(TRIFLUOROMETHYL)BENZONITRILE

Base Information

• Chemical Name: 3-AMINO-5-(TRIFLUOROMETHYL)BENZONITRILE
• CAS No.: 30825-34-4
• Molecular Formula: C₁₆H₁₅NO₃S
• Molecular Weight: 301.366
• Hs Code.: 2934999090
• Mol file: 30825-34-4.mol

Synonyms:1,5-Benzothiazepin-4(5H)-one,2,3-dihydro-3-hydroxy-2-(p-methoxyphenyl)-, trans- (8CI);

Chemical Property of 3-AMINO-5-(TRIFLUOROMETHYL)BENZONITRILE

Chemical Property:

• Vapor Pressure: 0.004mmHg at 25°C
• Refractive Index: 1.5
• Boiling Point: 279.316 °C at 760 mmHg
• PKA: 12.37±0.40(Predicted)
• Flash Point: 122.726 °C
• PSA: 49.81000
• Density: 1.371 g/cm³
• LogP: 2.74048
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature

Purity/Quality:

98%min ^*data from raw suppliers

trans-3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydrobenzo[b][1,4]thiazepin-4(5H)-one 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Uses: 3-Amino-5-(trifluoromethyl)benzonitrile is a useful research reagent for organic synthesis and other chemical processes.

Technology Process of 3-AMINO-5-(TRIFLUOROMETHYL)BENZONITRILE

There total 27 articles about 3-AMINO-5-(TRIFLUOROMETHYL)BENZONITRILE 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: 92.0%

cis-(+/-)-2,3-dihydro-3-<(2-methoxyethoxy)methoxy>-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one → 3c-hydroxy-2r-(4-methoxy-phenyl)-2,3-dihydro-5H-benzo[b][1,4]thiazepin-4-one (27068-88-8,30825-34-4,42399-49-5,42399-51-9,89646-44-6,101143-20-8,107438-58-4,132830-16-1,132830-17-2)

Guidance literature:

With titanium tetrachloride; In dichloromethane; at 0 ℃;

DOI:10.1016/S0040-4020(01)88031-5

Reference yield: 84.0%

(+/-)-(R*,R*)-β-<(2-aminophenyl)thio>-α-hydroxy-4-methoxybenzenepropanoic acid (30193-57-8,30825-31-1,42399-48-4,42399-50-8,42399-55-3,119009-50-6,131565-75-8,131613-02-0) → 3c-hydroxy-2r-(4-methoxy-phenyl)-2,3-dihydro-5H-benzo[b][1,4]thiazepin-4-one (27068-88-8,30825-34-4,42399-49-5,42399-51-9,89646-44-6,101143-20-8,107438-58-4,132830-16-1,132830-17-2)

Guidance literature:

In xylene; at 135 ℃; for 9h;

Reference yield: 50.0%

3-(2-Amino-phenylsulfanyl)-2-(2-methoxy-ethoxymethoxy)-3-(4-methoxy-phenyl)-propionic acid → 3c-hydroxy-2r-(4-methoxy-phenyl)-2,3-dihydro-5H-benzo[b][1,4]thiazepin-4-one (27068-88-8,30825-34-4,42399-49-5,42399-51-9,89646-44-6,101143-20-8,107438-58-4,132830-16-1,132830-17-2) + cis-(+/-)-2,3-dihydro-3-<(2-methoxyethoxy)methoxy>-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one

Guidance literature:

With 4 A molecular sieve; In xylene; Heating;

DOI:10.1016/S0040-4020(01)88031-5

upstream raw materials:

(+/-)-(R*,R*)-β-<(2-aminophenyl)thio>-α-hydroxy-4-methoxybenzenepropanoic acid

methyl trans-3-(4-methoxyphenyl)glycidate

2-amino-benzenethiol

methyl (2-RS,3-SR)-2,3-epoxy-3-(4-methoxyphenyl)propanoate

Downstream raw materials:

(2R,3S)-3-acetoxy-5-<2-(dimethylamino)ethyl>-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one

(2R,3S)-5-<2-(dimethylamino)ethyl>-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one

(-)-trans-(2S,3R)-2,3-dihydro-3-hydroxy-2-(4'-methoxyphenyl)-1,5-benzothiazepin-4-[5H]-one

trans-(2R,3S)-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one

Refernces

• 1、 Vega, Juan A.,Cueto, Senida,Ramos, Andres,Vaquero, Juan J.,Garcia-Navio, Jose L.,Alvarez-Builla, Julio,Ezquerra, Jesus. "A microwave synthesis of the cis and trans isomers of 3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one : The influence of solvent and power output on the diastereoselectivity". . p. 6413 - 6416. Retrieved 2007/10/03.
• 2、 Marthi, Katalin,Larsen, Sine,Acs, Maria,Jaszay, Zsuzsa,Fogassy, Elemer. "Enantiomer associations in the crystal structures of racemic and (2S,3R)-(-)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)- one". . p. 906 - 913. Retrieved 2007/10/03.