3-Methylphenyl thiocyanate

Base Information

• Chemical Name: 3-Methylphenyl thiocyanate
• CAS No.: 5285-89-2
• Molecular Formula: C8H7NS
• Molecular Weight: 149.216
• DSSTox Substance ID: DTXSID70503098
• Nikkaji Number: J1.527.017I
• Wikidata: Q82356634
• Mol file: 5285-89-2.mol

Synonyms:5285-89-2;3-Methylphenyl thiocyanate;1-methyl-3-thiocyanatobenzene;3-benzyl thiocyanate;SCHEMBL3392990;DTXSID70503098

Chemical Property of 3-Methylphenyl thiocyanate

Chemical Property:

• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 149.02992040
• Heavy Atom Count: 10
• Complexity: 147

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)SC#N

Technology Process of 3-Methylphenyl thiocyanate

There total 16 articles about 3-Methylphenyl 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: 93.0%

toluene-3-thiol (108-40-7) + 1-cyano-3,3-dimethyl-3-(1H)-1,2-benziodoxole → 1-methyl-3-thiocyanatobenzene (5285-89-2)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrahydrofuran; at 23 ℃; for 0.0833333h; chemoselective reaction;

DOI:10.1002/chem.201406171

Reference yield: 88.0%

trimethylsilyl isothiocyanate (2290-65-5) + m-tolylboronic acid (17933-03-8) → 1-methyl-3-thiocyanatobenzene (5285-89-2)

Guidance literature:

With N,N,N,N,-tetramethylethylenediamine; oxygen; potassium carbonate; sodium fluoride; copper(l) chloride; In acetonitrile; at 20 ℃; for 12h; Molecular sieve;

DOI:10.1039/c4ob02208d

Reference yield: 80.0%

m-tolylboronic acid (17933-03-8) + potassium thioacyanate (333-20-0) → 1-methyl-3-thiocyanatobenzene (5285-89-2)

Guidance literature:

With 4-methylpyridine; oxygen; copper diacetate; In acetonitrile; at 80 ℃; for 12h; under 1500.15 Torr; Autoclave; Molecular sieve;

DOI:10.1055/s-0033-1338939

upstream raw materials:

1-amino-3-methylbenzene

sodium cyanide

1-(m-tolylthio)indoline-2,3-dione

potassium thioacyanate

Downstream raw materials:

C₉H₁₁NOS

(SCN)2Co(NCSC₆H₄CH₃-m)2

(morph)2(SCN)2Co(NCSC₆H₄CH₃-m)2

(py)2(SCN)2Co(NCSC₆H₄CH₃-m)2