(ethenylsulfanyl)benzene

• ChemBase ID: 150356
• Molecular Formular: C8H8S
• Molecular Mass: 136.21412
• Monoisotopic Mass: 136.03467126
• SMILES: C=CSc1ccccc1
• Canonical SMILES: C=CSc1ccccc1
• InChI: InChI=1S/C8H8S/c1-2-9-8-6-4-3-5-7-8/h2-7H,1H2
• InChIKey: GMPDOIGGGXSAPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (ethenylsulfanyl)benzene
• IUPAC Traditional name: (ethenylsulfanyl)benzene
• Synonyms: (Phenylthio)ethylene; Phenyl vinyl sulfide; 硫化苯乙烯; 苯基乙烯基硫醚

Database IDs

• CAS Number: 1822-73-7
• EC Number: 217-351-2
• MDL Number: MFCD00009646
• Beilstein Number: 969970
• PubChem SID: 24887438; 24853571; 162244517
• PubChem CID: 74572

CALCULATED PROPERTIES

• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7180984
• LogD (pH = 7.4): 2.7180984
• Log P: 2.7180984
• Molar Refractivity: 42.7501 cm^3
• Polarizability: 16.8726 Å^3

PROPERTIES

Physical Property

• Boiling Point: 94-95 °C/25 mmHg(lit.)
• Flash Point: 114.8 °F; 46 °C
• Density: 1.042 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.599(lit.)

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 97%
• Grade: purum
• Linear Formula: C6H5SCH=CH2

DETAILS

Sigma Aldrich - 226475

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 79290

Other Notes
Reagent for the preparation of 1,4-diketone and α,β-unsaturated ketones from aldehydes1,2; Starting material for the synthesis of various thio-ketene acetals3