(lithiosulfanyl)benzene

• ChemBase ID: 149468
• Molecular Formular: C6H5LiS
• Molecular Mass: 116.1099
• Monoisotopic Mass: 116.02720071
• SMILES: [Li]Sc1ccccc1
• Canonical SMILES: [Li]Sc1ccccc1
• InChI: InChI=1S/C6H6S.Li/c7-6-4-2-1-3-5-6;/h1-5,7H;/q;+1/p-1
• InChIKey: HPFQTCRYSOTMDJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (lithiosulfanyl)benzene
• IUPAC Traditional name: (lithiosulfanyl)benzene
• Synonyms: Thiophenol lithium salt; Lithium thiophenolate solution; 苯硫酚 锂盐; 苯硫酚锂 溶液

Database IDs

• CAS Number: 2973-86-6
• MDL Number: MFCD00192253
• Beilstein Number: 3597301
• PubChem SID: 24864908; 162243633
• PubChem CID: 10975459

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4589
• LogD (pH = 7.4): 2.4589
• Log P: 2.4589
• Molar Refractivity: 31.2301 cm^3
• Polarizability: 14.578232 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 67 °C
• Flash Point: 1.4 °F; -17 °C
• Density: 0.934 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-19-34-37
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2924 3/PG 2
• Supplemental Hazard Statements: May form explosive peroxides.

Product Information

• Concentration: 1.0 M in THF
• Linear Formula: C6H5SLi

DETAILS

Sigma Aldrich - 400270

Packaging
100, 800 mL in Sure/Seal™