iminomethanide; tetrabutylazanium

• ChemBase ID: 140721
• Molecular Formular: C17H36N2
• Molecular Mass: 268.48114
• Monoisotopic Mass: 268.28784916
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[C-]#N
• Canonical SMILES: CCCC[N+](CCCC)(CCCC)CCCC.N#[C-]
• InChI: InChI=1S/C16H36N.CN/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2/h5-16H2,1-4H3;/q+1;-1
• InChIKey: KRRBFUJMQBDDPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: iminomethanide; tetrabutylazanium
• IUPAC Traditional name: cyanide; tetrabutylammonium
• Synonyms: Tetrabutylammonium cyanide; 氰化四丁基铵

Database IDs

• CAS Number: 10442-39-4
• EC Number: 233-926-0
• MDL Number: MFCD00043221
• Beilstein Number: 3598808
• PubChem SID: 162234961; 24861981; 24888795
• PubChem CID: 165872

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: 89-92 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/27/28-32-50/53
• Safety Statements: 7-28-29-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H410
• GHS Precautionary statements: P260-P264-P273-P280-P284-P301 + 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 2811 6.1/PG 2
• Supplemental Hazard Statements: Contact with acids liberates very toxic gas.

Product Information

• Purity: ≥80%; ≥95.0% (AT); 95%
• Grade: purum; technical
• Linear Formula: (CH3CH2CH2CH2)4N(CN)

DETAILS

Sigma Aldrich - 79989

Packaging
100 g in glass bottle

Sigma Aldrich - 358665

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 86871

Other Notes
Reagent for the synthesis of nitriles1,2; Preparation of the complex with CuCN and use as coupling reagent3; Mild reagent for transesterifications4