Benzyl phenyl sulfide

Base Information

• Chemical Name: Benzyl phenyl sulfide
• CAS No.: 831-91-4
• Molecular Formula: C13H12S
• Molecular Weight: 200.304
• Hs Code.: 2930 90 98
• European Community (EC) Number: 212-612-7
• NSC Number: 56472
• UNII: JJY63Q9D8T
• DSSTox Substance ID: DTXSID50232172
• Nikkaji Number: J151.151C
• Wikidata: Q72442699
• ChEMBL ID: CHEMBL4787056
• Mol file: 831-91-4.mol

Synonyms:BENZYL PHENYL SULFIDE;831-91-4;Benzyl(phenyl)sulfane;benzylsulfanylbenzene;Sulfide, benzyl phenyl;Phenyl benzyl sulfide;Benzyl phenyl sulphide;(benzylsulfanyl)benzene;Benzene, [(phenylmethyl)thio]-;benzylphenyl sulfide;Benzene, ((phenylmethyl)thio)-;C13H12S;1,2-Diphenyl-1-thiaethane;JJY63Q9D8T;EINECS 212-612-7;NSC 56472;NSC-56472;Benzylthiobenzene;Benzylphenylsulfide;(Benzylthio)benzene;benzylphenylthioether;Benzyl-phenyl-sulfane;UNII-JJY63Q9D8T;SCHEMBL332623;SULPHIDE, BENZYL PHENYL;CHEMBL4787056;LKMCJXXOBRCATQ-UHFFFAOYSA-;DTXSID50232172;[(Phenylsulfanyl)methyl]benzene #;((PHENYLMETHYL)THIO)BENZENE;((PHENYLTHIO)METHYL)BENZENE;NSC56472;C13-H12-S;MFCD00003066;STL289235;AKOS005207312;GS-3129;B0127;FT-0622780;D88607;A840523

Chemical Property of Benzyl phenyl sulfide

Chemical Property:

• Appearance/Colour: colorless to white crystals or crystalline powder
• Vapor Pressure: 0.000572mmHg at 25°C
• Melting Point: 40-44 °C(lit.)
• Refractive Index: 1.626
• Boiling Point: 321.1 °C at 760 mmHg
• Flash Point: 138.9 °C
• PSA: 25.30000
• Density: 1.1 g/cm³
• LogP: 3.97890
• Storage Temp.: Store below +30°C.
• Water Solubility.: Insoluble in water.
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 200.06597156
• Heavy Atom Count: 14
• Complexity: 143

Purity/Quality:

97.0% Min., ^*data from raw suppliers

Benzyl Phenyl Sulfide ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Sulfur Compounds
• Canonical SMILES: C1=CC=C(C=C1)CSC2=CC=CC=C2
• Uses: Benzyl phenyl sulfide is used in dyestuff intermediate, flavor & fragrance intermediate and organic intermediate.

Technology Process of Benzyl phenyl sulfide

There total 253 articles about Benzyl phenyl sulfide 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: 79.0%

C7H12OS + acetophenone (98-86-2) + phenylmagnesium bromide (100-58-3) → 1,1-diphenylethanol (599-67-7) + Benzyl phenyl sulfide (831-91-4) + 1,2-Diphenyl-1-phenylsulfanyl-propan-2-ol (54486-19-0) + 3-hydroxy-1,3-diphenylbutan-1-one (6397-70-2)

Guidance literature:

C₇H₁₂OS; phenylmagnesium bromide; In diethyl ether; at 20 ℃; for 0.00833333h;

With lithium iodide; In diethyl ether; at 20 ℃; for 0.0166667h;

acetophenone; In tetrahydrofuran; diethyl ether; at 20 ℃; for 0.0166667h; Reagent/catalyst; Time;

DOI:10.1002/chem.201301573

Reference yield: 75.0%

thiophenol (108-98-5) + benzyl alcohol (100-51-6,185532-71-2) → Benzyl phenyl sulfide (831-91-4) + diphenyldisulfane (882-33-7)

Guidance literature:

at 180 ℃; for 22h; Reagent/catalyst; Time; Catalytic behavior; Autoclave; Inert atmosphere;

DOI:10.1002/chem.201302226

Reference yield: 74.0%

benzyl(hexadecyl)sulfane (100330-20-9) + 2-carboxybenzene diazonium chloride (4661-46-5) → 1-Chlorohexadecan (4860-03-1) + Benzyl phenyl sulfide (831-91-4) + hexadecyl-phenyl sulfide (37616-35-6) + benzyl chloride (100-44-7)

Guidance literature:

With methyloxirane; In 1,2-dichloro-ethane; for 0.75h; Heating;

DOI:10.1246/cl.1985.677

upstream raw materials:

phenylthiomethyl chloride

diethyl ether

chloromethanesulfenyl chloride

potassium thiophenolate

Downstream raw materials:

benzyl phenyl sulfoxide

Benzyl phenyl sulfone

α-chlorobenzyl phenyl sulfide

2-phenyl-2-(phenylthio)acetic acid

Refernces

• 1、 Dubois et al.. "". . p. 900. Retrieved 1969.
• 2、 Stringle, Donald L. B.,Workentin, Mark S.. "Regioselective S-O vs. C-O bond cleavage in sulfenate ester radical anions". . p. 1473 - 1482. Retrieved 2005.
• 3、 Camaj, David,Carlsson, Robin,Dalla-Santa, Oscar,Lill, Malin,Lundberg, Helena,Margarita, Cristiana,Ramstr?m, Anja,Tu?on, Hernando,Villo, Piret. "Zirconium-catalysed direct substitution of alcohols: enhancing the selectivity by kinetic analysis". . p. 7420 - 7430. Retrieved 2021/11/23.
• 4、 Wang, Jianqiang,Shi, Fangmin,Dai, Dongyan,Xiong, Liping,Yang, Yongpo. "N-bromosuccinimide/HCl mediated reduction of sulfoxides to sulfides". supporting information. p. 439 - 443. Retrieved 2021/02/03.