phenylsulfanide; tetrabutylazanium

• ChemBase ID: 134458
• Molecular Formular: C22H41NS
• Molecular Mass: 351.63264
• Monoisotopic Mass: 351.29597132
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.c1ccc(cc1)[S-]
• Canonical SMILES: [S-]c1ccccc1.CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C16H36N.C6H6S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-6-4-2-1-3-5-6/h5-16H2,1-4H3;1-5,7H/q+1;/p-1
• InChIKey: DCYKVBXIMAFNDD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: phenylsulfanide; tetrabutylazanium
• IUPAC Traditional name: phenylsulfanide; tetrabutylammonium
• Synonyms: Thiophenol tetrabutylammonium salt; Tetrabutylammonium thiophenolate; 苯硫酚 四丁基铵盐; 苯硫酚四丁基铵

Database IDs

• CAS Number: 4670-62-6
• MDL Number: MFCD00270142
• Beilstein Number: 4283352
• PubChem SID: 162228734; 24888820
• PubChem CID: 11772529

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3234289
• LogD (pH = 7.4): 1.3234289
• Log P: 1.3234289
• Molar Refractivity: 91.3961 cm^3
• Polarizability: 31.734425 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-85 °C; 82-85 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (NT)
• Grade: technical
• Linear Formula: (CH3CH2CH2CH2)4N(C6H5S)

DETAILS

Sigma Aldrich - 86908

Other Notes
Thiophenolate soluble in organic solvents1,2
Packaging
5 g in glass bottle