cyanosulfanide; tetrabutylazanium

• ChemBase ID: 150284
• Molecular Formular: C17H36N2S
• Molecular Mass: 300.54614
• Monoisotopic Mass: 300.25992016
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.C(#N)[S-]
• Canonical SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[S-]C#N
• InChI: InChI=1S/C16H36N.CHNS/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1-3/h5-16H2,1-4H3;3H/q+1;/p-1
• InChIKey: RSHBFZCIFFBTEW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: cyanosulfanide; tetrabutylazanium
• IUPAC Traditional name: tetrabutylammonium thiocyanate
• Synonyms: Tetrabutylammonium rhodanide; Tetrabutylammonium thiocyanate; 硫氰酸四丁基铵; 四丁基硫氰酸铵

Database IDs

• CAS Number: 3674-54-2
• EC Number: 222-943-9
• MDL Number: MFCD00012140
• Beilstein Number: 3919896
• PubChem SID: 162244445; 24888805; 24859356
• PubChem CID: 3014224

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: 120-123 °C(lit.); 120-125 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-32
• Safety Statements: 13
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Supplemental Hazard Statements: Contact with acids liberates very toxic gas.

Product Information

• Purity: ≥99.0% (AT); 98%
• Grade: purum
• Linear Formula: (CH3CH2CH2CH2)4N(SCN)

DETAILS

Sigma Aldrich - 323314

Packaging
10, 50 g in glass bottle