(cupriosulfanyl)benzene

• ChemBase ID: 138380
• Molecular Formular: C6H5CuS
• Molecular Mass: 172.7149
• Monoisotopic Mass: 171.94079366
• SMILES: c1ccc(cc1)S[Cu]
• Canonical SMILES: [Cu]Sc1ccccc1
• InChI: InChI=1S/C6H6S.Cu/c7-6-4-2-1-3-5-6;/h1-5,7H;/q;+1/p-1
• InChIKey: PNNJYDODNCALKD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (cupriosulfanyl)benzene
• IUPAC Traditional name: (cupriosulfanyl)benzene
• Synonyms: Copper(I) thiophenoxide; Phenylthiocopper(I); Thiophenol copper(I) salt; Copper(I) thiophenolate; PhSCu; 噻吩氧化亚铜; 苯硫基铜(I); 苯硫酚 铜(I) 盐; 苯硫酚铜(I)

Database IDs

• CAS Number: 1192-40-1
• MDL Number: MFCD00064893
• Beilstein Number: 3709171
• PubChem SID: 24889167; 162232636
• PubChem CID: 4588591

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7089
• LogD (pH = 7.4): 1.7089
• Log P: 1.7089
• Molar Refractivity: 31.2301 cm^3
• Polarizability: 16.211487 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3263
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• 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 3263 8/PG 2

Product Information

• Purity: ≥98.0% (RT); 98%
• Linear Formula: C6H5SCu

DETAILS

Sigma Aldrich - 89025

Application
Reagents used as the source of nucleophilic phenyl sulfide for preparation of lithiumalkyl(phenylthio)cuprates and organophosphinecopper(I) phenylthiolatecomplexes
Other Notes
Reagent for the simple preparation of lithium (phenylthio)alkyl-cuprates from lithium alkyls, used for conjugate addition to α,β-enones1,2,3,4
Packaging
25 g in glass bottle