2627-27-2

Basic information

• Product Name: 3-PHENYLPROPYL ISOTHIOCYANATE
• Synonyms: PHENYL ISOTHIOCYANATE(SG);3-PHENYLPROPYL ISOTHIOCYANATE;PHENYLPROPYL ISOTHIOCYANATE, 3-;(3-Isothiocyanatopropyl)benzene;PHENYLPROPYLISOTHIOCYANATE;3-Phenylpropyl isothiocyate, 99%
• CAS NO: 2627-27-2
• Molecular Formula: C₁₀H₁₁NS
• Molecular Weight: 177.27
• EINECS: 220-094-9
• Mol File: 2627-27-2.mol
• Article Data: 11

Chemical Properties

• Boiling Point: 156 °C
• Flash Point: 156-160°C/12mm
• Appearance: /
• Density: 1.07
• Vapor Pressure: 0.00302mmHg at 25°C
• Refractive Index: 1.5780
• Sensitive: Moisture Sensitive
• BRN: 2209321
• CAS DataBase Reference: 3-PHENYLPROPYL ISOTHIOCYANATE(CAS DataBase Reference)
• NIST Chemistry Reference: 3-PHENYLPROPYL ISOTHIOCYANATE(2627-27-2)
• EPA Substance Registry System: 3-PHENYLPROPYL ISOTHIOCYANATE(2627-27-2)

Safety Data

• Statements: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R34:Causes burns.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39:Wear suitabl
• RIDADR: 2927
• HazardClass: 8
• PackingGroup: III
• Hazardous Substances Data: 2627-27-2(Hazardous Substances Data)

Usage

Uses

3-Phenylpropyl isothiocyanate is an isothiocyanate inducer of phase II detoxifying enzymes.

InChI:InChI=1/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2

Upstream product

• 861572-97-6 μ-disulfido-1,2-dithio-dicarbonic acid bis-(3-phenyl-propylamide) 
• 141-52-6 sodium ethanolate 
• 463-71-8 thiophosgene 
• 30684-05-0 3-phenylpropylamine hydrochloride 
• 31596-17-5 Triethylammonium-3-phenylpropyldithiocarbamat 
• 2038-57-5 3-Phenylpropan-1-amine 
• 6160-65-2 1,1'-Thiocarbonyldiimidazole 
• 96989-50-3 di-2-pyridyl thionocarbonate 
• 75-15-0 carbon disulfide 

Downstream Products

• 860749-92-4 N,N'-bis-(3-phenyl-propyl)-thiourea 
• 93168-20-8 N-(3-Phenylpropyl)thiourea 
• 15093-43-3 N-phenyl-N'-(3-phenylpropyl)thiourea 
• 65984-65-8 N-Benzyl-N'-(3-phenylpropyl)thioharnstoff 
• 137915-13-0 S--L-cysteine 
• 149485-04-1 N-(3-Phenylpropyl)-N'-(2-thiazolyl)thiourea 
• 876066-59-0 C₁₉H₂₀Cl₂N₂O₂S 
• 709652-96-0 9-deoxo-9-dihydro-9a-(N'-(3-phenylpropyl)thiocarbamoyl-γ-aminopropyl)-9a-aza-9a-homoerythromycin A 
• 709653-35-0 5-O-desosaminyl-9-deoxo-9-dihydro-9a-[N'-(β-cyanoethyl)-N'-(3-phenylpropyl)thiocarbamoyl-γ-aminopropyl]-9a-aza-9a-homoerythronolide A 

Relevant articles and documents

Tetrabutylammonium Iodide/I2 Mediated Convenient and Green Synthesis of Substituted Organic Isothiocyanates

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Reaction of Thiocarbonyl Fluoride Generated from Difluorocarbene with Amines

The reaction of thiocarbonyl fluoride, generated from difluorocarbene, with various amines under mild conditions is described. Secondary amines, primary amines, and o-phenylenediamines are converted to thiocarbamoyl fluorides, isothiocyanates, and difluoromethylthiolated heterocycles, respectively. Thiocarbamoyl fluorides were further transformed into trifluoromethylated amines by using a one-pot process. Thiocarbonyl fluoride is generated in situ and is rapidly fully converted in one pot under mild conditions; therefore, no special safety precautions are needed.

Synthesis of Isothiocyanates and Unsymmetrical Thioureas with the Bench-Stable Solid Reagent (Me4N)SCF3

A highly efficient, selective, and rapid transformation of primary amines and diamines to isothiocyanates and cyclic thioureas is disclosed. As opposed to established approaches that employ toxic or volatile electrophilic liquids and require reaction control (i.e., slow addition, cooling), this protocol utilizes the bench-stable, solid reagent (Me4N)SCF3 at room temperature. The method is characterized by operational simplicity, high speed, efficiency, high functional group tolerance, and late-stage applicability. The byproducts are solids, allowing isolation of the target compounds by filtration.