6097-27-4

Basic information

• Product Name: 4-METHYLPHENACYL THIOCYANATE
• Synonyms: 2-(4-METHYLPHENYL)-2-OXOETHYL THIOCYANATE;4-METHYLPHENACYL THIOCYANATE;4-METHYLPHENACYL THIOCYANATE, 95+%;2-(cyanosulfanyl)-1-(4-Methylphenyl)ethan-1-one;4-(Thiocyanatoacetyl)toluene, 4-Methylphenacyl thiocyanate
• CAS NO: 6097-27-4
• Molecular Formula: C₁₀H₉NOS
• Molecular Weight: 191.25
• EINECS: 604-604-1
• Mol File: 6097-27-4.mol
• Article Data: 23

Chemical Properties

• Melting Point: 105-107
• Boiling Point: 352.2 °C at 760 mmHg
• Flash Point: 166.8 °C
• Appearance: /
• Density: 1.187 g/cm³
• Vapor Pressure: 3.9E-05mmHg at 25°C
• Refractive Index: 1.58
• CAS DataBase Reference: 4-METHYLPHENACYL THIOCYANATE(CAS DataBase Reference)
• NIST Chemistry Reference: 4-METHYLPHENACYL THIOCYANATE(6097-27-4)
• EPA Substance Registry System: 4-METHYLPHENACYL THIOCYANATE(6097-27-4)

Safety Data

• Hazard Codes: Xi,Xn
• Statements: 22-43
• Safety Statements: 36/37
• WGK Germany: 3
• HazardClass: IRRITANT
• Hazardous Substances Data: 6097-27-4(Hazardous Substances Data)

Usage

General Description

4-METHYLPHENACYL THIOCYANATE is a chemical compound with the molecular formula C11H9NOS. It is a thiocyanate derivative of 4-methylphenacyl, which is a derivative of acetophenone. Thiocyanates are organic compounds that contain the functional group -SCN. 4-METHYLPHENACYL THIOCYANATE has potential applications in organic synthesis and chemical research due to its reactivity and ability to participate in a variety of reactions. It is also used in the production of pharmaceuticals and agrochemicals. Additionally, it can serve as an intermediate in the synthesis of other compounds used in various industries.

InChI:InChI=1/C10H9NOS/c1-8-2-4-9(5-3-8)10(12)6-13-7-11/h2-5H,6H2,1H3

Upstream product

• 23051-17-4 2-thioureido-benzoic acid ethyl ester 
• 619-41-0 4-(bromoacetyl)toluene 
• 10514-46-2 3-methyl-pyrazole-1-carbothioic acid amide 
• 4209-24-9 p-methylphenacyl chloride 
• 27130-71-8 4,5-dihydro-3-methyl-5-oxopyrazole-1-carbothioamide 
• 622-97-9 1-ethenyl-4-methylbenzene 
• 1147550-11-5 ammonium thiocyanate 
• 333-20-0 potassium thioacyanate 
• 17263-64-8 2-diazo-1-(4-methylphenyl)ethanone 
• 122-00-9 para-methylacetophenone 
• 344790-87-0 1-butyl-3-methylimidazolium thiocyanate 
• 540-72-7 sodium thiocyanide 
• 766-97-2 4-n-methylphenylacetylene 
• 1392296-72-8 N-benzyl-N-(1-(p-tolyl)vinyl)acetamide 

Downstream Products

• 3884-32-0 2-chloro-4-(4-methylphenyl)-1,3-thiazole 
• 2103-90-4 4-(4-methylphenyl)-2-oxo-thiazole 
• 75542-54-0 3-phenyl-4-p-tolyl-3H-thiazol-2-ylideneamine 
• 2103-90-4 4-(p-tolyl)thiazol-2-ol 
• 101862-33-3 2-bromo-4-p-tolyl-thiazole 
• 2103-92-6 2-mercapto-4-(4'-methylphenyl)thiazole 
• 128016-17-1 4-(4-Methyl-phenyl)-2-piperidino-thiazol 
• 128896-84-4 4-(4-Methyl-phenyl)-2-(4-methyl-piperazino)-thiazol 
• 82000-28-0 2-p-Methylbenzoyl-5H-thiadiazolo<2,3-b>quinazoline-5-one 
• 119665-45-1 4-(4-methylphenyl)-N,N-dimethylthiazol-2-amine 
• 344238-41-1 2-[2-(2-Oxo-2-p-tolyl-ethyl)-isothioureido]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester 
• 106511-52-8 1-p-Tolyl-7,9-dioxa-3-thia-4,10b-diaza-dicyclopenta[a,g]naphthalen-5-one 
• 137538-91-1 1-phenyl-6-phenylazo-3,6-di-p-tolyl-1,4,5,6-tetrahydro-pyridazine 
• 128699-85-4 N,N'-Dimethyl-N,N'-bis<4-(4-methyl-phenyl)-thiazol-2-yl>-1,2-diaminoethane 

Relevant articles and documents

K2S2O8-mediated regio- And stereo-selective thiocyanation of enamides with NH4SCN

A direct and straightforward thiocyanation of enamides with NH4SCN under metal-free conditions has been accomplished. A variety of (E)-β-thiocyanoenamides are readily produced in a regio- and stereo-selective manner. The protocol features mild reaction conditions, good functional group tolerance and operational simplicity. The potential utility of this strategy was further demonstrated by transformation of thiocyanate into thiotetrazole-containing compounds and a Pd-catalyzed cross-coupling reaction to afford six- or seven-membered sulfur-containing heterocycles. Mechanistic insights into the reaction indicate that the reaction may proceedviaa radical mechanism.

Boron-doped TiO2(B-TiO2): visible-light photocatalytic difunctionalization of alkenes and alkynes

Boron-doped TiO2(B-TiO2) was prepared, characterized, and successfully applied as a reusable, inexpensive, available, and heterogeneous nanophotocatalyst under visible light for a novel method of construction of phenacyl thiocyanate compounds from double or triple bonds. Impressive aspects of this project are obtaining the desired compounds in a short time, using a renewable energy source, and using a catalyst with easy extraction that is solvent-safe, and without the use of any oxidants, bases, and ligands, or harsh conditions. This is the first report of the construction of phenacyl thiocyanates through this photocatalytic method under visible light.

α-Selective C(sp3)-H Thio/Selenocyanation of Ketones with Elemental Chalcogen

A facile method is disclosed for the synthesis of α-thio/selenocyanato ketones through regioselective C-H thio/selenocyanation of ketones. The advantages include the use of easily available starting materials, high efficiency, simple operation, and easy scale-up. Control experiments provide evidence that the reaction proceeded via a radical way, while kinetic isotope effect experiments reveal that the cleavage of the C-H bond serves as the rate-limiting step.