4-Phenylbutyl isothiocyanate

Base Information

• Chemical Name: 4-Phenylbutyl isothiocyanate
• CAS No.: 61499-10-3
• Molecular Formula: C11H13NS
• Molecular Weight: 191.297
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID80210463
• Nikkaji Number: J308.911H
• Wikidata: Q67879620
• Metabolomics Workbench ID: 48200
• ChEMBL ID: CHEMBL446473
• Mol file: 61499-10-3.mol

Synonyms:4-phenylbutyl isothiocyanate;4-phenylbutylisothiocyanate;PBITC

Chemical Property of 4-Phenylbutyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.000749mmHg at 25°C
• Refractive Index: 1.54
• Boiling Point: 316.7 °C at 760 mmHg
• Flash Point: 151.4 °C
• PSA: 44.45000
• Density: 0.98 g/cm³
• LogP: 3.11210
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 191.07687059
• Heavy Atom Count: 13
• Complexity: 167

Purity/Quality:

98%min ^*data from raw suppliers

4-PhenylbutylIsothiocyanate ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22-34
• Safety Statements: 23-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CCCCN=C=S
• Uses: 4-Phenylbutyl isothiocyanate is an inducer of Phase II detoxifying enzymes.

Technology Process of 4-Phenylbutyl isothiocyanate

There total 5 articles about 4-Phenylbutyl 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:

C11H14NS2(1-)*K(1+) → Phenylbutyl isothiocyanate (61499-10-3)

Guidance literature:

With 1,3,5-trichloro-2,4,6-triazine; In dichloromethane; water; N,N-dimethyl-formamide; at 0 ℃;

DOI:10.1016/j.tet.2015.10.041

Reference yield:

4-phenyl-1-butylamine (13214-66-9) + di-2-pyridyl thionocarbonate (96989-50-3) → Phenylbutyl isothiocyanate (61499-10-3)

Guidance literature:

In N,N-dimethyl-formamide; at 55 ℃; for 1.5h; Molecular sieve;

DOI:10.1016/j.ejmech.2013.08.027

Reference yield:

thiophosgene (463-71-8) + 4-phenyl-1-butylamine (13214-66-9) → Phenylbutyl isothiocyanate (61499-10-3)

Guidance literature:

With sodium hydroxide;

DOI:10.1021/jm800993r

upstream raw materials:

carbon disulfide

4-phenyl-1-butylamine

thiophosgene

di-2-pyridyl thionocarbonate

Downstream raw materials:

(Z)-2-isopropylimino-3-(4-phenyl-butyl)-thiazolidin-4-one

1-(4-chlorophenoxyacetyl)-4-phenylbutyl-thiosemicarbazide

Refernces

• 1、 Maingot, Lucie,Elbakali, Jamal,Dumont, Julie,Bosc, Damien,Cousaert, Nicolas,Urban, Agathe,Deglane, Gaelle,Villoutreix, Bruno,Nagase, Hideaki,Sperandio, Olivier,Leroux, Florence,Deprez, Benoit,Deprez-Poulain, Rebecca. "Aggrecanase-2 inhibitors based on the acylthiosemicarbazide zinc-binding group". . p. 244 - 261. Retrieved 2013/10/01.