2-Ethylphenyl isothiocyanate

Base Information

• Chemical Name: 2-Ethylphenyl isothiocyanate
• CAS No.: 19241-19-1
• Molecular Formula: C9H9NS
• Molecular Weight: 163.243
• Hs Code.: 2930909090
• European Community (EC) Number: 624-924-4
• DSSTox Substance ID: DTXSID40383824
• Nikkaji Number: J410.593A
• ChEMBL ID: CHEMBL4636377
• Mol file: 19241-19-1.mol

Synonyms:2-Ethylphenyl isothiocyanate;19241-19-1;1-ethyl-2-isothiocyanatobenzene;2-ETHYLPHENylisoTHIOCYANATE;1-Ethyl-2-isothiocyanato-benzene;Benzene, 1-ethyl-2-isothiocyanato-;Benzene,1-ethyl-2-isothiocyanato-;2-ethylphenyl-isothiocyanate;SCHEMBL945820;2-Ethyl-1-isothiocyanatobenzene;CHEMBL4636377;DTXSID40383824;2-Ethylphenyl isothiocyanate, 97%;BBL015333;MFCD00041066;STL197857;AKOS000211946;FS-3908;FT-0612287;EN300-14999;A813569;J-802084;J-802098

Chemical Property of 2-Ethylphenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.0155mmHg at 25°C
• Refractive Index: n20/D 1.62(lit.)
• Boiling Point: 264.8 °C at 760 mmHg
• Flash Point: 115.1 °C
• PSA: 44.45000
• Density: 1.01 g/cm³
• LogP: 2.98330
• Sensitive.: Moisture Sensitive
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 163.04557046
• Heavy Atom Count: 11
• Complexity: 161

Purity/Quality:

98%min ^*data from raw suppliers

2-ethylphenylisothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCC1=CC=CC=C1N=C=S

Technology Process of 2-Ethylphenyl isothiocyanate

There total 7 articles about 2-Ethylphenyl 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: 76.0%

carbon disulfide (75-15-0,12122-00-8) + ortho-ethylaniline (578-54-1) → 1-ethyl-2-isothiocyanatobenzene (19241-19-1)

Guidance literature:

carbon disulfide; ortho-ethylaniline; In water; ethyl acetate; at 30 ℃; for 1h;

With copper(ll) sulfate pentahydrate; In water; ethyl acetate; at 30 ℃; for 1h;

DOI:10.1039/d1ob00938a

Reference yield:

C9H11NS2 → 1-ethyl-2-isothiocyanatobenzene (19241-19-1)

Guidance literature:

With dmap; di-tert-butyl dicarbonate; In ethanol; at -5 - 20 ℃;

DOI:10.1016/j.bmc.2019.115185

Reference yield:

C9H11NS2*C6H12N2 → 1-ethyl-2-isothiocyanatobenzene (19241-19-1)

Guidance literature:

With bis(trichloromethyl) carbonate; In chloroform; at 0 - 20 ℃; for 4.5h;

DOI:10.1080/00397911.2013.783600

upstream raw materials:

N,N'-bis-(2-ethyl-phenyl)-thiourea

thiophosgene

ortho-ethylaniline

carbon disulfide

Downstream raw materials:

N-(2-ethyl-phenyl)-N'-(4-fluoro-phenyl)-thiourea

6-Bromo-3-(2-ethyl-phenyl)-2-mercapto-3H-quinazolin-4-one

6,8-Dibromo-3-(2-ethyl-phenyl)-2-mercapto-3H-quinazolin-4-one

2,4-Dichlorophenoxyacetyl-N⁴-(2-ethylphenyl)-3-thiosemicarbazide

Refernces

• 1、 Li, Jia-Qi,Sun, Le-Yun,Jiang, Zhihui,Chen, Cheng,Gao, Han,Chigan, Jia-Zhu,Ding, Huan-Huan,Yang, Ke-Wu. "Diaryl-substituted thiosemicarbazone: A potent scaffold for the development of New Delhi metallo-β-lactamase-1 inhibitors". . . Retrieved 2020/12/30.
• 2、 Al-Harrasi, Ahmed,Babanezhad Harikandei, Kosar,Bararjanian, Morteza,Ebrahimi, Samad Nejad,Kaiser, Marcel,Salehi, Peyman. "Synthesis, in-vitro antiprotozoal activity and molecular docking study of isothiocyanate derivatives". . . Retrieved 2019/12/09.