Thiocyanic acid, 4-(dimethylamino)phenyl ester

Base Information

• Chemical Name: Thiocyanic acid, 4-(dimethylamino)phenyl ester
• CAS No.: 7152-80-9
• Molecular Formula: C9H10 N2 S
• Molecular Weight: 178.258
• Hs Code.: 2930909090
• European Community (EC) Number: 688-743-2
• NSC Number: 24211
• UNII: JIU79N2HFW
• DSSTox Substance ID: DTXSID4042252
• Nikkaji Number: J8.898F
• Wikidata: Q81984240
• ChEMBL ID: CHEMBL1190455
• Mol file: 7152-80-9.mol

Synonyms:7152-80-9;4-(Dimethylamino)phenyl thiocyanate;Thiocyanic acid, 4-(dimethylamino)phenyl ester;Defoliant 2929 RP;p-(Dimethylamino)phenylthiocyanate;{[4-(dimethylamino)phenyl]sulfanyl}formonitrile;p-Thiocyanodimethylaniline;4-Thiocyano-N,N-dimethylaniline;p-(Dimethylamino)thiocyanobenzene;Thiocyanic acid, p-(dimethylamino)phenyl ester;4-(Dimethylamino)phenylthiocyanate;Caswell No. 359E;Dimethylaminorhodanbenzol;RP 2929;(Dimethylamino)rhodanbenzol;ANILINE, N,N-DIMETHYL-p-THIOCYANATO-;NSC 24211;[4-(dimethylamino)phenyl] thiocyanate;Dimethylamino-4-thiocyanobenzene;p-N,N-Dimethylaminothiocyanobenzene;JIU79N2HFW;EPA Pesticide Chemical Code 359600;BRN 2089838;Thiocyanic acid p-dimethylaminophenyl ester;AI3-01416;DTXSID4042252;N,N-Dimethyl-4-thiocyanoaniline;p-Dimethylaminophenyl thiocyanate;4-(Dimethylamino)thiocyanobenzene;4-Thiocyanato-N,N-dimethylaniline;(Dimethylamino)-4-thiocyanobenzene;NSC-24211;p-N,N-(Dimethylamino)thiocyanobenzene;p-[Dimethylamino]phenylthiocyanate;[[4-(Dimethylamino)phenyl]sulfanyl]formonitrile;N,N-dimethyl-4-thiocyanatoaniline;Maybridge1_000033;UNII-JIU79N2HFW;MixCom1_000055;WLN: NCSR DN1&1;MLS000861575;4-dimethylaminothiocyanobenzene;p-Dimethylaminophenylthiocyanat;SCHEMBL2624490;CHEMBL1190455;DTXCID2022252;Aniline,N-dimethyl-p-thiocyanato-;HMS2792C17;p-Dimethylaminophenyl isothiocyanate;AMY25171;NSC24211;Aniline, N,N-dimethyl-p-thiocyano-;Tox21_302191;CCG-49211;4-(Dimethylamino)phenyl thiocyanate #;AKOS001115488;2929-RP;RP-2929;NCGC00246709-01;NCGC00257547-01;LS-19771;P-(DIMETHYLAMINO)THIOCYANATOBENZENE;SMR000460359;CAS-7152-80-9;DIMETHYLAMINO)THIOCYANOBENZENE, P-(;CS-0237708;FT-0656314;N,N-DIMETHYL-4-THIOCYANATOBENZENAMINE;Thiocyanic acid p-(dimethylamino)phenyl ester;DIMETHYL-(4-THIOCYANATO-PHENYL)-AMINE;EN300-18653;thiocyanic acid [4-(dimethylamino)phenyl] ester;A837229;SR-01000638682-1;Z87001968

Chemical Property of Thiocyanic acid, 4-(dimethylamino)phenyl ester

Chemical Property:

• Vapor Pressure: 0.000918mmHg at 25°C
• Melting Point: 71-73oC
• Refractive Index: 1.5300 (estimate)
• Boiling Point: 303.6°C at 760 mmHg
• Flash Point: 137.4°C
• PSA: 52.33000
• Density: 1.16g/cm³
• LogP: 2.32578
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 178.05646950
• Heavy Atom Count: 12
• Complexity: 174

Purity/Quality:

98%min ^*data from raw suppliers

p-DimethylaminophenylIsothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Thiocyanic acid, 4-(dimethylamino)phenyl ester

There total 35 articles about Thiocyanic acid, 4-(dimethylamino)phenyl 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%

potassium thioacyanate (333-20-0) + N,N-dimethyl-aniline (121-69-7,77733-26-7) → 4-(dimethylamino)benzenethiocyanate (7152-80-9)

Guidance literature:

With N,N'-dibromo-N,N'-1,2-ethylene bis(2,5-dimethylbenzene sulfonamide); In methanol; at 0 ℃; for 3h;

DOI:10.3390/60300253

Reference yield: 98.0%

ammonium thiocyanate (1147550-11-5) + N,N-dimethyl-aniline (121-69-7,77733-26-7) → 4-(dimethylamino)benzenethiocyanate (7152-80-9)

Guidance literature:

With dimethylbromosulphonium bromide; In acetonitrile; at 20 ℃; for 0.333333h;

DOI:10.1055/s-2007-992367

Reference yield: 98.0%

ammonium thiocyanate + N,N-dimethyl-aniline (121-69-7,77733-26-7) → 4-(dimethylamino)benzenethiocyanate (7152-80-9)

Guidance literature:

With trichloroisocyanuric acid; silica gel; In dichloromethane; at 20 ℃; for 0.05h; regioselective reaction;

DOI:10.1080/00397911.2010.537424

upstream raw materials:

tetrachloromethane

thiocyanatochloride

N,N-dimethyl-aniline

N,N'-dichloro-urea

Downstream raw materials:

N,N-dimethyl-4-aminothiophenol

N,N-dimethyl-4-[(trifluoromethyl)thio]benzeneamine

N,N-dimethyl-2,4-dithiocyanatoaniline

[4-(4-chloro-benzenesulfinyl)phenyl]dimethylamine

Refernces

• 1、 Zhang, Pengfei,Yin, Yucheng,Wang, Zhengxin,Yu, Chunyang,Zhu, Yizhou,Yan, Deyue,Liu, Weimin,Mai, Yiyong. "Porphyrin-Based Conjugated Microporous Polymer Tubes: Template-Free Synthesis and A Photocatalyst for Visible-Light-Driven Thiocyanation of Anilines". . p. 3543 - 3553. Retrieved 2021/04/12.
• 2、 Rezayati, Sobhan,Kalantari, Fatemeh,Ramazani, Ali,Ezzatzadeh, Elham. "Isoquinolinium-N-sulfonic acid thiocyanate/H2O2 as efficient reagent for thiocyanation of N-bearing (hetero)aromatic compounds". . p. 575 - 590. Retrieved 2021/05/31.