1-methyl-4-[(4-methylphenyl)disulfanyl]benzene

• ChemBase ID: 109600
• Molecular Formular: C14H14S2
• Molecular Mass: 246.39096
• Monoisotopic Mass: 246.05369245
• SMILES: Cc1ccc(SSc2ccc(C)cc2)cc1
• Canonical SMILES: Cc1ccc(cc1)SSc1ccc(cc1)C
• InChI: InChI=1S/C14H14S2/c1-11-3-7-13(8-4-11)15-16-14-9-5-12(2)6-10-14/h3-10H,1-2H3
• InChIKey: TZOVOULUMXXLOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[(4-methylphenyl)disulfanyl]benzene
• IUPAC Traditional name: 1-methyl-4-[(4-methylphenyl)disulfanyl]benzene; disulfide, bis(4-methylphenyl)
• Synonyms: DI-p-TOLYLDISULFIDE; p-Tolyl disulfide; 1,2-Di-p-tolyldisulfane; 对甲苯二硫醚

Database IDs

• CAS Number: 103-19-5
• EC Number: 203-087-5
• MDL Number: MFCD00008547
• PubChem SID: 162095271; 24900182
• PubChem CID: 66027

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.600588
• LogD (pH = 7.4): 5.600588
• Log P: 5.600588
• Molar Refractivity: 72.5426 cm^3
• Polarizability: 29.619427 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 43-46 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• RTECS: JO1526250
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Linear Formula: (CH3C6H4)2S2

DETAILS

MP Biomedicals - 05211752

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T39802

Packaging
5, 25, 100 g in glass bottle