4-Amino-3,5-dimethylphenyl thiocyanate

Base Information

• Chemical Name: 4-Amino-3,5-dimethylphenyl thiocyanate
• CAS No.: 14031-02-8
• Molecular Formula: C9H10 N2 S
• Molecular Weight: 178.258
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID20367864
• Nikkaji Number: J2.748.726B
• Wikidata: Q82154003
• Mol file: 14031-02-8.mol

Synonyms:4-amino-3,5-dimethylphenyl thiocyanate;14031-02-8;(4-amino-3,5-dimethylphenyl) thiocyanate;2,6-Dimethyl-4-thiocyanatoaniline;[(4-amino-3,5-dimethylphenyl)sulfanyl]formonitrile;DTXSID20367864;MFCD00649562;AKOS008967126;3,5-Dimethyl-4-aminophenyl thiocyanate;NCGC00328048-01;CS-0220545;EN300-06908;AB01323218-02;Thiocyanic acid, 4-amino-3,5-dimethylphenyl ester;Z56938875

Chemical Property of 4-Amino-3,5-dimethylphenyl thiocyanate

Chemical Property:

• Vapor Pressure: 0.000401mmHg at 25°C
• Boiling Point: 316.8°Cat760mmHg
• Flash Point: 145.4°C
• PSA: 75.11000
• Density: 1.19g/cm³
• LogP: 3.03998
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 178.05646950
• Heavy Atom Count: 12
• Complexity: 184

Purity/Quality:

99% ^*data from raw suppliers

[(4-amino-3,5-dimethylphenyl)sulfanyl]formonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1N)C)SC#N

Technology Process of 4-Amino-3,5-dimethylphenyl thiocyanate

There total 5 articles about 4-Amino-3,5-dimethylphenyl thiocyanate 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: 96.0%

ammonium thiocyanate + 2,6-dimethylaniline (87-62-7) → 2,6-dimethyl-4-thiocyanatobenzenamine (14031-02-8)

Guidance literature:

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

DOI:10.1080/00397911.2010.537424

Reference yield: 94.0%

ammonium thiocyanate (1147550-11-5) + 2,6-dimethylaniline (87-62-7) → 2,6-dimethyl-4-thiocyanatobenzenamine (14031-02-8)

Guidance literature:

With dimethylbromosulphonium bromide; In acetonitrile; at 20 ℃; for 0.25h;

DOI:10.1055/s-2007-992367

Reference yield: 89.0%

potassium thioacyanate (333-20-0) + 2,6-dimethylaniline (87-62-7) → 2,6-dimethyl-4-thiocyanatobenzenamine (14031-02-8)

Guidance literature:

With N,N,N,N,-tetramethylethylenediamine; boron trifluoride diethyl etherate; oxygen; copper(II) bis(trifluoromethanesulfonate); In dimethyl sulfoxide; at 80 ℃; for 12h; regioselective reaction;

DOI:10.1021/acs.joc.7b01122

upstream raw materials:

sodium thiocyanide

2,6-dimethylaniline

ammonium thiocyanate

potassium thioacyanate

Downstream raw materials:

4-amino-3,5-dimethylphenyl methyl sulphide

acetic acid-(4-methanesulfonyl-2,6-dimethyl-anilide)