(sodiosulfanyl)benzene

• ChemBase ID: 146962
• Molecular Formular: C6H5NaS
• Molecular Mass: 132.15867
• Monoisotopic Mass: 132.00096544
• SMILES: c1ccc(cc1)S[Na]
• Canonical SMILES: [Na]Sc1ccccc1
• InChI: InChI=1S/C6H6S.Na/c7-6-4-2-1-3-5-6;/h1-5,7H;/q;+1/p-1
• InChIKey: RZWQDAUIUBVCDD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (sodiosulfanyl)benzene
• IUPAC Traditional name: (sodiosulfanyl)benzene
• Synonyms: Benzenethiol sodium salt; Sodium thiophenoxide; Thiophenol sodium salt; Sodium thiophenolate; 硫代苯氧化钠; 硫代苯酚 钠盐; 苯硫酚 钠盐; 苯硫酚钠

Database IDs

• CAS Number: 930-69-8
• EC Number: 213-224-0
• MDL Number: MFCD00066460
• Beilstein Number: 3597302
• PubChem SID: 162241154; 24866217; 24889168
• PubChem CID: 4110039

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.9589
• LogD (pH = 7.4): 0.9589
• Log P: 0.9589
• Molar Refractivity: 31.2301 cm^3
• Polarizability: 15.024983 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 3

Product Information

• Purity: ≥96.5% (RT); 90%
• Grade: purum; technical grade
• Linear Formula: C6H5SNa

DETAILS

Sigma Aldrich - 418293

Packaging
10, 50 g in glass bottle

Sigma Aldrich - 89027

Other Notes
Reagent used in aromatic substitution reactions1,2; Demethylation of quaternary ammonium salts 3