(1-Isothiocyanatobutyl)benzene

Base Information

• Chemical Name: (1-Isothiocyanatobutyl)benzene
• CAS No.: 61290-96-8
• Molecular Formula: C₁₁H₁₃NS
• Molecular Weight: 191.297
• DSSTox Substance ID: DTXSID50504684

Synonyms:(1-Isothiocyanatobutyl)benzene;61290-96-8;SCHEMBL1526826;DTXSID50504684;EN300-8300184

Chemical Property of (1-Isothiocyanatobutyl)benzene

Chemical Property:

• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 191.07687059
• Heavy Atom Count: 13
• Complexity: 179

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(C1=CC=CC=C1)N=C=S

Technology Process of (1-Isothiocyanatobutyl)benzene

There total 1 articles about (1-Isothiocyanatobutyl)benzene 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-phenyl-butylamine (2941-19-7) → 1-phenyl-butyl isothiocyanate (61290-96-8)

Guidance literature:

Reference yield: 64.6%

1-phenyl-butyl isothiocyanate (61290-96-8) + ethanolamine (141-43-5) → 1-(2-Hydroxy-ethyl)-3-(1-phenyl-butyl)-thiourea (74548-43-9)

Guidance literature:

In chloroform; for 1h; Heating;

Reference yield: 28.4%

(2-hydroxyethyl)(methyl)amine (109-83-1) + 1-phenyl-butyl isothiocyanate (61290-96-8) → 1-(2-Hydroxy-ethyl)-1-methyl-3-(1-phenyl-butyl)-thiourea (74787-85-2)

Guidance literature:

In chloroform; for 1h; Heating;

upstream raw materials:

1-phenyl-butylamine

Downstream raw materials:

(1-phenyl-butyl)-thiourea

1-(2-Hydroxy-ethyl)-1-methyl-3-(1-phenyl-butyl)-thiourea

1-(2-Hydroxy-ethyl)-3-(1-phenyl-butyl)-thiourea

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