4-Methylphenethyl isothiocyanate

Base Information

• Chemical Name: 4-Methylphenethyl isothiocyanate
• CAS No.: 13203-39-9
• Molecular Formula: C10H11NS
• Molecular Weight: 177.27
• Hs Code.: 2930909090
• European Community (EC) Number: 671-344-2
• DSSTox Substance ID: DTXSID90157315
• Mol file: 13203-39-9.mol

Synonyms:4-Methylphenethyl isothiocyanate;13203-39-9;1-(2-Isothiocyanatoethyl)-4-methylbenzene;Benzene, 1-(2-isothiocyanatoethyl)-4-methyl-;4-Methylphenethyl isothiocyanate,;SCHEMBL3364900;DTXSID90157315;MFCD00046823;AKOS006344684;FT-0636832;1-(2-Isothiocyanatoethyl)-4-methylbenzene #;1-methyl-2-(2-phenylethyl)benzimidazol-5-amine;A806351;J-006107

Chemical Property of 4-Methylphenethyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.00256mmHg at 25°C
• Boiling Point: 296.3°Cat760mmHg
• Flash Point: 137.1°C
• PSA: 44.45000
• Density: 0.99g/cm³
• LogP: 2.64030
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 177.06122053
• Heavy Atom Count: 12
• Complexity: 165

Purity/Quality:

97% ^*data from raw suppliers

4-MethylphenethylIsothiocyanate ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)CCN=C=S

Technology Process of 4-Methylphenethyl isothiocyanate

There total 1 articles about 4-Methylphenethyl 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:

→ 1-(2-isothiocyanatoethyl)-4-methylbenzene (13203-39-9)

Guidance literature:

4-Methyl-β-phenylaethylamin*HCl, CSCl2;

Reference yield: 90.0%

1-(2-isothiocyanatoethyl)-4-methylbenzene (13203-39-9) + sarcosine ethyl ester hydrochloride (52605-49-9) → 1-methyl-2-thioxo-3-(2-p-tolyl-ethyl)-imidazolidin-4-one

Guidance literature:

With triethylamine; In chloroform; for 18h; Heating;

DOI:10.1021/jm030219z

Reference yield: 75.0%

1-(2-isothiocyanatoethyl)-4-methylbenzene (13203-39-9) + diphenyliodonium hexafluorophosphate (58109-40-3) → 7-methyl-1-(phenylthio)-3,4-dihydroisoquinoline

Guidance literature:

With trifluorormethanesulfonic acid; copper(l) chloride; In 1,2-dichloro-ethane; at 80 ℃; for 2h; Inert atmosphere; Schlenk technique;

DOI:10.1021/acs.joc.6b02605

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