{[bis(phenylsulfanyl)methyl]sulfanyl}benzene

• ChemBase ID: 150476
• Molecular Formular: C19H16S3
• Molecular Mass: 340.52534
• Monoisotopic Mass: 340.04141351
• SMILES: c1ccc(cc1)SC(Sc1ccccc1)Sc1ccccc1
• Canonical SMILES: c1ccc(cc1)SC(Sc1ccccc1)Sc1ccccc1
• InChI: InChI=1S/C19H16S3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15,19H
• InChIKey: YOQHDHPBEXTHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[bis(phenylsulfanyl)methyl]sulfanyl}benzene
• IUPAC Traditional name: {[bis(phenylsulfanyl)methyl]sulfanyl}benzene
• Synonyms: Triphenyl trithioorthoformate; Tris(phenylthio)methane; 三(苯基硫代)甲烷; 三(苯硫基)甲烷

Database IDs

• CAS Number: 4832-52-4
• MDL Number: MFCD00010396
• Beilstein Number: 1914230
• PubChem SID: 24856504; 162244637
• PubChem CID: 615706

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.7848406
• LogD (pH = 7.4): 7.7848406
• Log P: 7.7848406
• Molar Refractivity: 103.2071 cm^3
• Polarizability: 40.593117 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 39-41 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• 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: 98%
• Linear Formula: (C6H5S)3CH

DETAILS

Sigma Aldrich - 278076

Packaging
5, 25 g in glass bottle