Thiocyanic acid, p-aminophenyl ester

Base Information

• Chemical Name: Thiocyanic acid, p-aminophenyl ester
• CAS No.: 2987-46-4
• Molecular Formula: C7H6 N2 S
• Molecular Weight: 150.204
• Hs Code.: 2930909090
• European Community (EC) Number: 842-890-0
• NSC Number: 227955
• UNII: Q83LHW6L5V
• DSSTox Substance ID: DTXSID20183985
• Nikkaji Number: J7.656B
• Wikidata: Q83054851
• Mol file: 2987-46-4.mol

Synonyms:2987-46-4;4-aminophenyl thiocyanate;Thiocyanic acid, p-aminophenyl ester;4-Thiocyanoaniline;Rodan;4-Thiocyanatoaniline;p-Thiocyanatoaniline;Rhodan;p-Rhodananiline;Aniline, p-thiocyanato-;p-Thiocyano-aniline;Anilinrhodanil;1-Amino-4-thiocyanatobenzene;4-Thiocyanatobenzenamine;Thiocyanic acid, 4-aminophenyl ester;Rodan [Czech];(4-aminophenyl) thiocyanate;[(4-aminophenyl)sulfanyl]formonitrile;Anilinrhodanil [German];AI3-24798;NSC 227955;BRN 1365182;Q83LHW6L5V;NSC-227955;4-13-00-01303 (Beilstein Handbook Reference);Thiocyanic acid,4-aminophenyl ester;thiocyanatoaniline;p-Aminophenylthiocyanat;Enamine_005494;WLN: ZR DSCN;(4-Aminophenyl)thiocyanate;UNII-Q83LHW6L5V;SCHEMBL126505;DTXSID20183985;HMS1409J16;MFCD00042820;NSC227955;AKOS000313286;SB75949;NS-01155;LS-152626;CS-0220975;EN300-08037;E83756

Chemical Property of Thiocyanic acid, p-aminophenyl ester

Chemical Property:

• Vapor Pressure: 0.000465mmHg at 25°C
• Melting Point: 54-55oC
• Refractive Index: 1.5500 (estimate)
• Boiling Point: 314.5°C at 760 mmHg
• PKA: 2.94±0.10(Predicted)
• Flash Point: 144°C
• PSA: 75.11000
• Density: 1.27g/cm³
• LogP: 2.42318
• Water Solubility.: 0.2g/L(temperature not stated)
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 150.02516937
• Heavy Atom Count: 10
• Complexity: 141

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1N)SC#N

Technology Process of Thiocyanic acid, p-aminophenyl ester

There total 42 articles about Thiocyanic acid, p-aminophenyl ester 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%

ammonium thiocyanate (1147550-11-5) + aniline (62-53-3) → 4-thiocyanatoaniline (2987-46-4)

Guidance literature:

With aluminum oxide; methanesulfonic acid; at 20 ℃; for 0.0666667h; regioselective reaction; neat (no solvent);

DOI:10.3184/030823408X324706

Reference yield: 98.0%

ammonium thiocyanate + aniline (62-53-3) → 4-thiocyanatoaniline (2987-46-4)

Guidance literature:

With trichloroisocyanuric acid; silica gel; In dichloromethane; at 20 ℃; for 0.0333333h; regioselective reaction;

DOI:10.1080/00397911.2010.537424

Reference yield: 98.0%

ammonium thiocyanate + aniline (62-53-3) → 4-thiocyanatoaniline (2987-46-4)

Guidance literature:

With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In methanol; for 0.583333h; Heating;

DOI:10.1139/V07-092

upstream raw materials:

4-nitrophenyl thiocyanate

ammonium thiocyanate

thiocyanogen

aniline

Downstream raw materials:

2-((4-thiocyanatophenyl)amino)ethan-1-ol

4-[N,N-bis(2-hydroxyethyl)amino]benzenethiocyanate

N,N'-(4-Thiocyanato-phenyl)-thioharnstoff

(4-thiocyanato-phenyl)-urea

Refernces

• 1、 Krishnan,Gurjar. "A two phase electrochemical method for thiocyanation". . p. 2741 - 2744. Retrieved 1992.
• 2、 Gao, Mélissa,Vuagnat, Martin,Jubault, Philippe,Besset, Tatiana. "N-Thiocyanato-2,10-camphorsultam Derivatives: Design and Applications of Original Electrophilic Thiocyanating Reagents". supporting information. . Retrieved 2021/11/30.
• 3、 Zhang, Ying,Gao, Huanjie,Guo, Jiabao,Zhang, Hao,Yao, Xiaoquan. "Selective electrochemical: Para -thiocyanation of aromatic amines under metal-, oxidant- And exogenous-electrolyte-free conditions". supporting information. p. 13166 - 13169. Retrieved 2021/12/20.