Dibenzyl disulfide CAS#: 150-60-7; 凯望编码 (ChemWhat Code): 76013

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名Dibenzyl disulfide
IUPAC Name(benzyldisulfanyl)methylbenzene
分子结构Dibenzyl-disulfide-CAS-150-60-7
CAS编号 150-60-7
EINECS Number205-764-0
MDL NumberMFCD00004783
Beilstein Registry Number1110443
别名Dibenzyl disulfide
150-60-7
Benzyl disulfide
Disulfide, bis(phenylmethyl)
1,2-dibenzyldisulfane
Dibenzyl disulphide
Benzyl bisulfide
Dibenzyldisulfid
Di(phenylmethyl)disulfide
(benzyldisulfanyl)methylbenzene
DISULFIDE, DIBENZYL
Bis(phenylmethyl) disulfide
1,4-Diphenyl-2,3-dithiabutane
Di(phenylmethyl) disulfide
Benzyldisulfide
alpha-(Benzyldithio)toluene
Dibenzyldisulfide
1,4-Diphenyl-2,3-dithiobutane
[(Benzyldisulfanyl)methyl]benzene
Diphenylmethyl disulfide
FEMA No. 3617
NSC 6841
.alpha.-(Benzyldithio)toluene
NSC 677465
BDS
4,4′-Biphenyldiglyoxal disodium bisulfite
MFCD00004783
1,1′-[dithiobis(methylene)]dibenzene
NSC-677465
ghl.PD_Mitscher_leg0.312
1,1′-(disulfanediyldimethanediyl)dibenzene
CHEBI:72752
NSC-6841
NSC677465
BG7680605N
Dibenzyldisulfid [Czech]
CCRIS 6924
EINECS 205-764-0
benzyl disulphide
dibenzyldisulphide
UNII-BG7680605N
dibenzyl-disulfide
1,3-dithiabutane
Benzyl disulfide, 8CI
Benzyl disulfide (8CI)
Dibenzyl disulfide, 98%
WLN: R1SS1R
DAILUBE S 700
Benzyl disulfide, 98%, FG
benzyldisulfanyl-methyl-benzene
SCHEMBL160895
CHEMBL121047
BENZYL DISULFIDE [FHFI]
DIBENZYL DISULFIDE [MI]
DTXSID6059738
FEMA 3617
NSC6841
BENZYL DISULFIDE [USP-RS]
Bis(phenylmethyl) disulfide, 9CI
[(Benzyldisulfanyl)methyl]benzene #
STK831913
AKOS005177808
CS-W010232
Dibenzyl disulfide, analytical standard
HY-W009516
SY008111
DB-003625
B0417
NS00020151
EN300-16500
D77707
Dibenzyl disulfide 2 microg/mL in Transformer Oil
Dibenzyl disulfide 10 microg/mL in Transformer Oil
J-008720
Q27140119
Z55949860
Benzyl disulfide, United States Pharmacopeia (USP) Reference Standard
InChI=1/C14H14S2/c1-3-7-13(8-4-1)11-15-16-12-14-9-5-2-6-10-14/h1-10H,11-12H
分子式C14H14S2
分子量246.4
InChIIInChI=1S/C14H14S2/c1-3-7-13(8-4-1)11-15-16-12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChI KeyGVPWHKZIJBODOX-UHFFFAOYSA-N
Isomeric SMILESC1=CC=C(C=C1)CSSCC2=CC=CC=C2
Patent Information
Patent IDTitlePublication Date
WO2023/38522COMPOSITIONS AND METHODS FOR TREATING BIOFILM DISORDERS AND INFECTION2023
CN116478004Redox click chemical reaction for synthesizing disulfide compound2023
CN116789579Ultrafast preparation method of metal-free and solvent-free disulfide bond-containing compound2023
WO2023/200340COMPOUNDS FOR REDUCING LACTATION AND IMPROVING HEALTH2023
CN114292220Photocatalytic synthesis method of thioether compound2022
CN114920673Method for preparing disulfide2022

Physical Data

Melting Point, °C
71 – 72
72.4
70 – 71
72.4
66 – 68
68 – 69
72.4
Boiling Point, °CPressure (Boiling Point), Torr
150 – 1800.6 – 0.8
71 – 735
142 – 1480.05 – 0.1
210 – 21618
175 – 1803
Density, g·cm-3Reference Temperature, °CMeasurement Temperature, °C
1.302425
1.105 – 1.07575.2 – 112.5
Description (Association (MCS))Partner (Association (MCS))
Further physical properties of the adsorbed moleculesilver
Further physical properties of the adsorbed moleculesilver, SiO2
Further physical properties of the adsorbed moleculeAg

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C
Chemical shifts, Spectrum1Hchloroform-d1
Chemical shifts, Spectrum13Cchloroform-d1
Chemical shifts, Spectrum1Hchloroform-d1
Chemical shifts, Spectrum1Hchloroform-d124.84
Chemical shifts1Hchloroform-d1
Chemical shifts, Spectrum13Cchloroform-d1
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
Bandspotassium bromide
Bandsneat (no solvent, solid phase)
Bandsneat (no solvent), sodium chloride
Bands, Spectrumpotassium bromide
Bandsneat (no solvent, solid phase)
ATR (attenuated total reflectance), Bands
Bandspotassium bromide
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Comment (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nmExt./Abs. Coefficient, l·mol-1cm-1
methanol239, 2799200, 340
Absorption maximaN,N-dimethyl-acetamide, various solvent(s)2601850
Spectrum
Absorption maxima
Spectrumethanol
Spectrum2,2,4-trimethyl-pentane220 – 280 nm

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Dibenzyl disulfide CAS 150-60-7
Route of Synthesis (ROS) of Dibenzyl disulfide CAS 150-60-7
ConditionsYield
With lithium sulfide; sulfur; acetyltrimethylammonium bromide In chloroform; water for 2h; Ambient temperature;98%
With potassium 5-methyl-1,3,4-oxadiazole-2-thiolate In water at 25℃; for 0.5h; Reagent/catalyst; Temperature; Time;

Experimental Procedure
Experimental procedure
General procedure: A mixture of benzyl chloride (2.0 mmol) and PMOxT (I) (3.0mmol) was added to aflask containing 0.5 mL H2O. The reaction continued at room temperature under atmospheric conditions until completion. The reaction progress was monitored by thin-layer chromatography. The reaction mixture was then filtered, CH2Cl2 (10 ml) was added to the filtrate and the mixture was washed with H2O (2×10 ml). The organic layer was dried over anhydrous Na2SO4. The solvent was evaporated to yield the crude dibenzyl disulfide, which was purified by preparative chromatography (silica gel, n-hexane-ethylacetate, 20: 1).		98%
With PEG-400; sodium hydroxide; sulfur In benzene at 65℃; for 1h;95%

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH317 (28.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement CodesP261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

Druglikeness
Lipinski rules component
分子量246.397
logP4.456
HBA0
HBD0
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)50.6
Rotatable Bond (RotB)5
Matching Veber Rules2
Use Pattern
Dibenzyl disulfide CAS 150-60-7 is commonly used in the rubber industry as a vulcanization accelerator. It enhances the vulcanization process, improving the durability and physical properties of rubber products.
Dibenzyl disulfide CAS 150-60-7 acts as an extreme pressure additive in lubricants, helping improve the wear resistance of lubricants under high-temperature and high-pressure conditions, thus protecting mechanical equipment.
It serves as a sulfur source in organic synthesis and is widely used for producing sulfur-containing compounds, such as intermediates in pharmaceuticals and agrochemicals.

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