[(benzyldisulfanyl)methyl]benzene

• ChemBase ID: 106734
• Molecular Formular: C14H14S2
• Molecular Mass: 246.39096
• Monoisotopic Mass: 246.05369245
• SMILES: C(SSCc1ccccc1)c1ccccc1
• Canonical SMILES: S(Cc1ccccc1)SCc1ccccc1
• InChI: InChI=1S/C14H14S2/c1-3-7-13(8-4-1)11-15-16-12-14-9-5-2-6-10-14/h1-10H,11-12H2
• InChIKey: GVPWHKZIJBODOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(benzyldisulfanyl)methyl]benzene
• IUPAC Traditional name: disulfide, bis(phenylmethyl)
• Synonyms: BENZYL DISULFIDE; Benzyl disulfide; Dibenzyl disulfide; Benzyl disulfide; 1,4-Diphenyl-2,3-dithiabutane; BDS; Benzyl Bisulfide; Bis(phenylmethyl) Disulfide; Dailube S 700; Di(phenylmethyl)disulfide; Dibenzyl Disulphide; NSC 677465; NSC 6841; S 700; α-(Benzyldithio)toluene; Dibenzyl Disulphide; Dibenzyl disulfide; 二硫化苄; 二苄基二硫; 二苄基二硫; 二苄基二硫醚

Database IDs

• CAS Number: 150-60-7
• EC Number: 205-764-0
• MDL Number: MFCD00004783
• Beilstein Number: 1110443
• Merck Index: 143013
• PubChem SID: 162087222; 24901812; 24891634
• PubChem CID: 9012
• FEMA ID: 3617
• Council of Europe Number: 4077
• Flavis Number: 12.081

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7475533
• LogD (pH = 7.4): 4.7475533
• Log P: 4.7475533
• Molar Refractivity: 76.3168 cm^3
• Polarizability: 29.846294 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 67-72°C; 69-72 °C(lit.); 70-72°C
• Boiling Point: 210-216°C/18mm
• Flash Point: 150°C(302°F)
• Density: 1.300
• Organoleptic: green; earthy; smoky

Safety Information

• Storage Condition: Refrigerator
• RTECS: JO1750000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 43
• Safety Statements: 22-36/37; 24-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P261-P280-P302+P352-P321-P363-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: 98%; 98+%
• Grade: Halal; Kosher
• Linear Formula: C6H5CH2SSCH2C6H5

DETAILS

MP Biomedicals - 05201245

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W361704

Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in fiber drum

Sigma Aldrich - B21805

Packaging
100, 500 g in poly bottle

Toronto Research Chemicals - D417080

Originating from Petiveria alliacea L. This compound along with the other sulfur-containing compound found in this plant display antibacterial and antifungal activity.

REFERENCES

• Kim, S. et. al.: J. Ethnopharmacol. 104, 188 (2006)