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Benzyl phenyl sulfide is an organic compound that features a sulfur atom bridging a benzyl and a phenyl group. It is known for its unique chemical properties and is a versatile building block in various chemical syntheses.

831-91-4

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831-91-4 Usage

Uses

Used in Dye Industry:
Benzyl phenyl sulfide is used as a dyestuff intermediate for its ability to contribute to the formation of complex dye structures, enhancing the color and stability of dyes in various applications.
Used in Flavor and Fragrance Industry:
Benzyl phenyl sulfide serves as a flavor and fragrance intermediate due to its distinctive aromatic properties, which can be utilized to create unique scents and flavors in a wide range of products.
Used in Organic Synthesis:
Benzyl phenyl sulfide is used as an organic intermediate in the synthesis of various organic compounds, including pharmaceuticals, agrochemicals, and other specialty chemicals, due to its reactive nature and potential for functional group transformations.

Synthesis Reference(s)

The Journal of Organic Chemistry, 42, p. 4275, 1977 DOI: 10.1021/jo00862a026Tetrahedron Letters, 33, p. 7293, 1992 DOI: 10.1016/S0040-4039(00)60169-7

Check Digit Verification of cas no

The CAS Registry Mumber 831-91-4 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 8,3 and 1 respectively; the second part has 2 digits, 9 and 1 respectively.
Calculate Digit Verification of CAS Registry Number 831-91:
(5*8)+(4*3)+(3*1)+(2*9)+(1*1)=74
74 % 10 = 4
So 831-91-4 is a valid CAS Registry Number.
InChI:InChI=1/C13H12S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10H,11H2

831-91-4 Well-known Company Product Price

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  • Alfa Aesar

  • (A16171)  Benzyl phenyl sulfide, 98%   

  • 831-91-4

  • 25g

  • 521.0CNY

  • Detail
  • Alfa Aesar

  • (A16171)  Benzyl phenyl sulfide, 98%   

  • 831-91-4

  • 100g

  • 1541.0CNY

  • Detail
  • Alfa Aesar

  • (A16171)  Benzyl phenyl sulfide, 98%   

  • 831-91-4

  • 500g

  • 6155.0CNY

  • Detail

831-91-4SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name Benzyl phenyl sulfide

1.2 Other means of identification

Product number -
Other names Benzene, [(phenylmethyl)thio]-

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:831-91-4 SDS

831-91-4Relevant academic research and scientific papers

A CONVENIENT PREPARATION OF ARYLTHIOSTANNANES

Li, C.-J.,Harpp, David N.

, p. 7293 - 7294 (1992)

Arylthiostannanes 1 can be prepared in excellent yield by the reaction of diaryldisulfides 2 with bis(triphenylstannyl)telluride (3c) under mild conditions.In addition, the use of telluride 3c with aryl disulfides in the presence of fluoride ion and benzyl bromide gives a one-pot synthesis of unsymmetrical sulfides.

Regioselective S-O vs. C-O bond cleavage in sulfenate ester radical anions

Stringle, Donald L. B.,Workentin, Mark S.

, p. 1473 - 1482 (2005)

The electron transfer (ET) reduction of benzyl benzenesulfenate ester (1) and tert-butyl benzenesulfenate ester (2) was investigated using electrochemical techniques. Analysis of the cyclic voltammetry of each compound suggests that the ET reduction proceeds via a stepwise dissociative mechanism. The voltammograms of 1 are similar to those of diaryl disulfides and it was found through controlled potential electrolysis (CPE) product studies that ET reduction leads to S-O bond cleavage. The voltammograms of 2 are dramatically different with a sharper dissociative wave occurring at a more negative peak potential. CPE experiments indicate products that result from ET leading to C-O bond cleavage in this case. DFT calculations of the singly occupied molecular orbitals (SOMOs) of 1 and 2 were performed and offer a rationale for the different reactivity of the two radical anions.

Gold-catalyzed thioetherification of allyl, benzyl, and propargyl phosphates

Miura, Hiroki,Nishio, Hidenori,Shishido, Tetsuya,Toyomasu, Tomoya

, p. 1109 - 1116 (2022/03/02)

Gold-catalyzed thioetherification of C(sp3)-O bonds is described. The reaction of allyl phosphates and thiosilanes in the presence of gold nanoparticles supported on ZrO2 proceeded efficiently under mild reaction conditions to give the corresponding allyl sulfides in excellent yields. ZrO2-Supported gold nanoparticles showed excellent catalytic turnover and reusability. In addition, the C-O bonds of benzyl and propargyl phosphates underwent thioetherification to afford benzyl and propargyl sulfides. The reaction of an optically active benzyl phosphate proceeded with excellent chirality transfer to give a benzyl sulfide with high enantiomeric purity. Control experiments corroborated that soluble gold species were responsible for the efficient thioetherification of C-O bonds of phosphates, and characterization of the catalysts revealed that cationic gold species at the surface of gold nanoparticles supported on ZrO2 served as a source for highly active catalytic species.

Methods, Syntheses and Characterization of Diaryl, Aryl Benzyl, and Dibenzyl Sulfides

Zhou, Wen-Yan,Chen, Min,Zhang, Pei-Zhi,Jia, Ai-Quan,Zhang, Qian-Feng

, p. 301 - 310 (2020/09/07)

Twenty-four aryl benzyl sulfides, diaryl sulfides and dibenzyl sulfides were synthesized by four methods and characterized by 1H NMR, FT-IR and Gas chromatography. The reaction conditions of different synthesis methods were studied from the aspects of time, solvent, base and dispersant. The molecular structures of benzylphenyl sulfide (2S), (4-tert-butylbenzyl)(4-methylphenyl) sulfide (4S), (4-methylbenzyl)(4-methylphenyl) sulfide (9S), di(4-methylphenyl) sulfide (11S), (3,5-dimethylphenyl)(4-methyl phenyl) sulfide (15S), and dibenzyl sulfide (19S) [22] have been determined by single-crystal X-ray crystallography. Compounds 2S and 15S crystallize in the monoclinic space group P21/c, with a = 12.278(3), b = 15.894(3), c = 5.6056(11) ?, β = 94.532(2)°, and Z = 4 for 2S, and a = 9.800(9), b = 7.950(7), c = 16.690(15) ?, β = 100.890(12)°, and Z = 4 for 15S. The unit cell of 4S has a triclinic Pī symmetry with the cell parameters a = 6.0436(10), b = 8.7871(14), c = 15.535(2) ?, α = 81.921(2)°, β = 81.977(2)°, γ = 80.889(2)°, and Z = 2. Compounds 9S and 11S both crystallize in the orthorhombic space group P212121, with a = 6.188(3), b = 8.041(4), c = 26.005(14) ?, and Z = 4 for 9S, and a = 5.835(2), b = 8.010(3), c = 25.131(9) ?, and Z = 4 for 11S. Graphic Abstract: Twenty-four aryl sulfide compounds with different substituents were synthesized and characterized, and the molecular structures of six different sulfide compounds have been determined by single-crystal X-ray crystallography.[Figure not available: see fulltext.]

Yb(iii)-catalysedsyn-thioallylation of ynamides

Dutta, Shubham,Gandon, Vincent,Gogoi, Manash Protim,Mallick, Rajendra K.,Prabagar, B.,Sahoo, Akhila K.,Vanjari, Rajeshwer,Yang, Shengwen

supporting information, p. 7521 - 7524 (2021/08/05)

Reported herein is asyn-thioallylation of ynamides incorporating a sulfide moiety at the α-position and an allyl group at the β-position of the ynamide. The transformation is successful under ytterbium(iii)-catalysis, providing access to highly substituted thioamino-skipped-dienes with broad substrate scope. Thus, tetrasubstituted olefins (with four different functional groups: amide, phenyl, thioaryl/alkyl, and allyl on the carbon centers) are made in a single step from readily accessible ynamides, preserving complete atom economy. The reaction can be extended to the synthesis of selenoamino dienes by ynamidesyn-selenoallylation. DFT studies and control experiments provide insight into the reaction mechanism.

Zirconium-catalysed direct substitution of alcohols: enhancing the selectivity by kinetic analysis

Camaj, David,Carlsson, Robin,Dalla-Santa, Oscar,Lill, Malin,Lundberg, Helena,Margarita, Cristiana,Ramstr?m, Anja,Tu?on, Hernando,Villo, Piret

, p. 7420 - 7430 (2021/11/23)

Kinetic analysis was used as a tool for rational optimization of a catalytic, direct substitution of alcohols to enable the selective formation of unsymmetrical ethers, thioethers, and Friedel-Crafts alkylation products using a moisture-tolerant and commercially available zirconium complex (2 to 8 mol%). Operating in air and in the absence of dehydration techniques, the protocol furnished a variety of products in high yields, including glycosylated alcohols and sterically hindered ethers. In addition, the kinetic studies provided mechanistic insight into the network of parallel transformations that take place in the reaction, and helped to elucidate the nature of the operating catalyst.

Clean protocol for deoxygenation of epoxides to alkenes: Via catalytic hydrogenation using gold

Fiorio, Jhonatan L.,Rossi, Liane M.

, p. 312 - 318 (2021/01/29)

The epoxidation of olefin as a strategy to protect carbon-carbon double bonds is a well-known procedure in organic synthesis, however the reverse reaction, deprotection/deoxygenation of epoxides is much less developed, despite its potential utility for the synthesis of substituted olefins. Here, we disclose a clean protocol for the selective deprotection of epoxides, by combining commercially available organophosphorus ligands and gold nanoparticles (Au NP). Besides being successfully applied in the deoxygenation of epoxides, the discovered catalytic system also enables the selective reduction N-oxides and sulfoxides using molecular hydrogen as reductant. The Au NP catalyst combined with triethylphosphite P(OEt)3 is remarkably more reactive than solely Au NPs. The method is not only a complementary Au-catalyzed reductive reaction under mild conditions, but also an effective procedure for selective reductions of a wide range of valuable molecules that would be either synthetically inconvenient or even difficult to access by alternative synthetic protocols or by using classical transition metal catalysts. This journal is

N-bromosuccinimide/HCl mediated reduction of sulfoxides to sulfides

Wang, Jianqiang,Shi, Fangmin,Dai, Dongyan,Xiong, Liping,Yang, Yongpo

supporting information, p. 439 - 443 (2021/02/03)

An efficient reduction of sulfoxides to sulfides mediated by N-bromosuccinimide (NBS)/HCl system has been developed. This protocol shows good functional group compatibility as well as broad substrates scope with operational simplicity.

Transition-metal-free decarboxylative thiolation of stable aliphatic carboxylates

Xing, Wei-Long,Liu, De-Guang,Fu, Ming-Chen

, p. 4593 - 4597 (2021/02/03)

A transition-metal-free decarboxylative thiolation protocol is reported in which primary, secondary, tertiary (hetero)aryl acetates and α-CN substituted acetates undergo the decarboxylative thiolation smoothly, to deliver a variety of functionalized aryl alkyl sulfides in moderate to excellent yields. Aryl diselenides are also amenable substrates for construction of C-Se bonds under the simple and mild reaction conditions. Moreover, the protocol is successfully applied to the late-stage modification of pharmaceutical carboxylates with satisfactory chemoselectivity and functional-group compatibility. This journal is

Unusual Application for Phosphonium Salts and Phosphoranes: Synthesis of Chalcogenides

Moura, Igor M. R.,Tranquilino, Arisson,Sátiro, Barbara G.,Silva, Ricardo O.,De Oliveira-Silva, Diogo,Oliveira, Roberta A.,Menezes, Paulo H.

, p. 5954 - 5964 (2021/05/04)

A novel strategy for the synthesis of sulfides and selenides from phosphonium salts and thio- or selenesulfonates, commercially available compounds, is described. When phosphoranes were used in the reaction, different products were obtained. The methodology does not require the use of metals, reactive species, or anhydrous conditions to be performed.

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