4-ETHOXYCARBONYLPHENYL ISOTHIOCYANATE

Base Information

• Chemical Name: 4-ETHOXYCARBONYLPHENYL ISOTHIOCYANATE
• CAS No.: 1205-06-7
• Molecular Formula: C10H9NO2S
• Molecular Weight: 207.253
• Hs Code.: 2930909090
• European Community (EC) Number: 214-880-0
• NSC Number: 294821
• DSSTox Substance ID: DTXSID80152879
• Nikkaji Number: J217.048E
• Mol file: 1205-06-7.mol

Synonyms:Benzoicacid, p-isothiocyanato-, ethyl ester (7CI,8CI);4-(Ethoxycarbonyl)phenylisothiocyanate;4-Carbethoxyphenyl isothiocyanate;Ethyl4-isothiocyanatobenzoate;NSC 294821;p-Carbethoxyphenyl isothiocyanate;

Chemical Property of 4-ETHOXYCARBONYLPHENYL ISOTHIOCYANATE

Chemical Property:

• Appearance/Colour: White to yellow Solid
• Vapor Pressure: 0.000201mmHg at 25°C
• Melting Point: 57 °C
• Refractive Index: 1.558
• Boiling Point: 327.5 °C at 760 mmHg
• Flash Point: 151.9 °C
• PSA: 70.75000
• Density: 1.14 g/cm³
• LogP: 2.59760
• Sensitive.: Moisture Sensitive/Lachrymatory
• Water Solubility.: 18.65mg/L(25 oC)
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 207.03539970
• Heavy Atom Count: 14
• Complexity: 241

Purity/Quality:

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

4-EthoxycarbonylphenylIsothiocyanate ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)N=C=S

Technology Process of 4-ETHOXYCARBONYLPHENYL ISOTHIOCYANATE

There total 11 articles about 4-ETHOXYCARBONYLPHENYL 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: 99.0%

bis(1H-benzo[d][1,2,3]triazol-1-yl)methanethione (4314-19-6) + p-aminoethylbenzoate (94-09-7) → 4-ethoxycarbonylphenyl isothiocyanate (1205-06-7)

Guidance literature:

In dichloromethane; at 20 ℃; for 18h;

DOI:10.1021/jo050670t

Reference yield: 99.0%

thiophosgene (463-71-8) + p-aminoethylbenzoate (94-09-7) → 4-ethoxycarbonylphenyl isothiocyanate (1205-06-7)

Guidance literature:

With triethylamine; In tetrahydrofuran; at 25 ℃; for 12h;

DOI:10.1016/0040-4020(94)00921-G

Reference yield: 85.0%

Langlois reagent (2926-29-6) + p-aminoethylbenzoate (94-09-7) → 4-ethoxycarbonylphenyl isothiocyanate (1205-06-7)

Guidance literature:

With copper(l) iodide; phosphonic acid diethyl ester; In toluene; at 110 ℃; for 16h; Reagent/catalyst; Solvent; Temperature; Catalytic behavior; Schlenk technique; Green chemistry;

DOI:10.1039/c7cc02373a

upstream raw materials:

thiophosgene

p-aminoethylbenzoate

bis(1H-benzo[d][1,2,3]triazol-1-yl)methanethione

bis(trichloromethyl) carbonate

Downstream raw materials:

diethyl 4,4'-(thiocarbonylbis(azanediyl))dibenzoate

4-<3,3-Dimethoxy-2-(methyl)thioacrylamino>benzoesaeure-ethylester

2-propionsaeure-methylester

ethyl 4-(3-(4-(N-(5-methylisoxazol-3-yl)sulfamoyl)phenyl)thioureido)benzoate

Refernces

• 1、 Hroch, Lukas,Guest, Patrick,Benek, Ondrej,Soukup, Ondrej,Janockova, Jana,Dolezal, Rafael,Kuca, Kamil,Aitken, Laura,Smith, Terry K.,Gunn-Moore, Frank,Zala, Dominykas,Ramsay, Rona R.,Musilek, Kamil. "Synthesis and evaluation of frentizole-based indolyl thiourea analogues as MAO/ABAD inhibitors for Alzheimer's disease treatment". . p. 1143 - 1152. Retrieved 2017/02/05.
• 2、 Liu, Pengfei,Li, Chunyan,Zhang, Jingwei,Xu, Xiaoyong. "Facile and versatile synthesis of alkyl and aryl isothiocyanates by using triphosgene and cosolvent". . p. 3342 - 3351. Retrieved 2013/10/01.