(1-Isothiocyanatopropan-2-yl)benzene

Base Information

• Chemical Name: (1-Isothiocyanatopropan-2-yl)benzene
• CAS No.: 76924-10-2
• Molecular Formula: C10H11NS
• Molecular Weight: 177.27
• DSSTox Substance ID: DTXSID30541895
• Mol file: 76924-10-2.mol

Synonyms:(1-Isothiocyanatopropan-2-yl)benzene;76924-10-2;SCHEMBL4699559;DTXSID30541895;AKOS026732228

Chemical Property of (1-Isothiocyanatopropan-2-yl)benzene

Chemical Property:

• PSA: 44.45000
• LogP: 2.89290
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 177.06122053
• Heavy Atom Count: 12
• Complexity: 167

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CN=C=S)C1=CC=CC=C1

Technology Process of (1-Isothiocyanatopropan-2-yl)benzene

There total 1 articles about (1-Isothiocyanatopropan-2-yl)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:

2-phenylpropylamine (582-22-9) + thiophosgene (463-71-8) → β-phenylpropyl isothiocyanate (76924-10-2)

Guidance literature:

With triethylamine; In dichloromethane; at 0 - 20 ℃; for 12h;

DOI:10.1016/j.ejmech.2018.08.007

Reference yield: 99.0%

β-phenylpropyl isothiocyanate (76924-10-2) → C10H15N3S

Guidance literature:

With hydrazine hydrate; In diethyl ether; at 20 ℃; for 12h;

DOI:10.1016/j.ejmech.2018.08.007

Reference yield:

bis(trichloromethyl) carbonate (32315-10-9) + β-phenylpropyl isothiocyanate (76924-10-2) → (2-phenylpropyl)(trifluoromethyl)carbamoyl fluoride

Guidance literature:

With silver fluoride; In acetonitrile; at 50 ℃; Sealed tube;

DOI:10.1021/jacs.1c07780

upstream raw materials:

2-phenylpropylamine

thiophosgene