4-(TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE

Base Information

• Chemical Name: 4-(TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE
• CAS No.: 1645-65-4
• Molecular Formula: C8H4F3NS
• Molecular Weight: 203.188
• Hs Code.: 29309090
• Mol file: 1645-65-4.mol

Synonyms:Isothiocyanicacid, a,a,a-trifluoro-p-tolyl ester (8CI);1-Isothiocyanato-4-trifluoromethylbenzene;4-Trifluoromethylphenyl isothiocyanate;p-Trifluoromethylphenyl isothiocyanate;

Chemical Property of 4-(TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE

Chemical Property:

• Appearance/Colour: White to slightly yellow crystalline needles or chunks
• Vapor Pressure: 3440mmHg at 25°C
• Melting Point: 39-43 °C(lit.)
• Refractive Index: 1.284
• Boiling Point: 231.3 °C at 760 mmHg
• Flash Point: 93.7 °C
• PSA: 44.45000
• Density: 1.26 g/cm³
• LogP: 3.43970
• Sensitive.: Moisture Sensitive

Purity/Quality:

99% ^*data from raw suppliers

4-(Trifluoromethyl)phenyl isothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T, Xn, C, N
• Hazard Codes: C,Xi,T,Xn
• Statements: 34-42-36/37/38-20/21/22
• Safety Statements: 26-36/37/39-45-22

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Uses: 4-(Trifluoromethyl)phenyl isothiocyanate may be used in the synthesis of 6-[1-amino-3-(4-trifluoromethylphenyl)-thiourea]-2-ethylbenzo[de]isoquinoline-1,3-dione. It may also be used in the synthesis of photoinduced electron transfer (PET) sensors.

Technology Process of 4-(TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE

There total 20 articles about 4-(TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE 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: 98.0%

N-hydroxy-4-(trifluoromethyl)benzenecarboximidoyl chloride (74467-05-3) → 4-(trifluoromethyl)phenyl isothiocyanate (1645-65-4)

Guidance literature:

With triethylamine; thiourea; In tetrahydrofuran; Ambient temperature;

DOI:10.1016/S0040-4039(00)61411-9

Reference yield: 95.0%

4-trifluoromethylphenylamine (455-14-1) + thiophosgene (463-71-8) → 4-(trifluoromethyl)phenyl isothiocyanate (1645-65-4)

Guidance literature:

With sodium hydrogencarbonate; In water; at 0 - 20 ℃; for 24h; Inert atmosphere;

DOI:10.1016/j.ejmech.2016.04.052

Reference yield: 95.0%

4-trifluoromethylphenylamine (455-14-1) + N,N-Dimethylthiocarbamoyl chloride (16420-13-6) → 4-(trifluoromethyl)phenyl isothiocyanate (1645-65-4)

Guidance literature:

In toluene; for 3h; Reflux;

DOI:10.1002/cmdc.201500304

upstream raw materials:

1-(4-(trifluoromethyl)phenyl)thiourea

N-hydroxy-4-(trifluoromethyl)benzenecarboximidoyl chloride

4-trifluoromethylphenylamine

thiophosgene

Downstream raw materials:

1-Guanyl-4-(4-trifluormethyl-phenyl)-thiosemicarbazid

Refernces

• 1、 Chao, Gao,Dai, Honglin,Ke, Yu,Li, Erdong,Lihong, Shan,Liu, Hongmin,Liu, Limin,Si, Xiaojie,Wang, Zhengjie,Yang, Zhang,Zhang, Luye,Zhang, Qiurong,Zheng, Jiaxin. "Design, synthesis and biological evaluation of novel 2,4-disubstituted quinazoline derivatives targeting H1975 cells via EGFR-PI3K signaling pathway". . . Retrieved 2021/07/28.
• 2、 Fan, Jing,Feng, Jing,Franklin, G. Joseph,Lancia, David R.,Li, Jin,Liu, Guansai,O'connell, Jonathan,Peng, Ting,Su, Liqiang,Wan, Jinqiao. "Synthesis of Multifunctional 2-Aminobenzimidazoles on DNA via Iodine-Promoted Cyclization". supporting information. . Retrieved 2020/02/13.