(phenylsulfanyl)benzene

• ChemBase ID: 81895
• Molecular Formular: C12H10S
• Molecular Mass: 186.2728
• Monoisotopic Mass: 186.05032132
• SMILES: S(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)Sc1ccccc1
• InChI: InChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H
• InChIKey: LTYMSROWYAPPGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (phenylsulfanyl)benzene
• IUPAC Traditional name: phenyl sulfide
• Synonyms: Diphenyl thioether; Diphenyl sulphide 98%; Phenyl sulfide; Diphenyl sulfide; 苯硫醚; 二苯硫醚

Database IDs

• CAS Number: 139-66-2
• EC Number: 205-371-4
• MDL Number: MFCD00003064
• Beilstein Number: 1907932
• Merck Index: 147314
• PubChem SID: 162069014; 24867127; 24862403; 24898423
• PubChem CID: 8766

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1619954
• LogD (pH = 7.4): 4.1619954
• Log P: 4.1619954
• Molar Refractivity: 58.7421 cm^3
• Polarizability: 23.044058 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -40 °C(lit.); -40°C; -40°C
• Boiling Point: 295-296°C; 296 °C(lit.); 296°C
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.113 g/mL at 20 °C(lit.); 1.118
• Refractive Index: 1.6325; 1.6327; n20/D 1.6327(lit.)

Safety Information

• Storage Warning: Harmful/Stench
• RTECS: SX2275000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36/38; 22-38-50/53
• Safety Statements: 23-28-60-61; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319; H302-H315-H410
• GHS Precautionary statements: P273-P501; P280H-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: ≥95.0% (GC); 98%
• Grade: PESTANAL®, analytical standard; purum
• Linear Formula: (C6H5)2S

DETAILS

Sigma Aldrich - P35316

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 46528

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH