tetrabutylazanium cyanate

• ChemBase ID: 152147
• Molecular Formular: C17H36N2O
• Molecular Mass: 284.48054
• Monoisotopic Mass: 284.28276378
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.C(#N)[O-]
• Canonical SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[O-]C#N
• InChI: InChI=1S/C16H36N.CHNO/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: PEFQHPVDKJBRFF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylazanium cyanate
• IUPAC Traditional name: tetrabutylammonium cyanate
• Synonyms: Tetrabutylammonium cyanate; 四丁基氰酸铵

Database IDs

• CAS Number: 39139-87-2
• EC Number: 254-315-5
• MDL Number: MFCD00043222
• Beilstein Number: 5671059
• PubChem SID: 24888791; 162246292
• PubChem CID: 3016049

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

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Grade: technical
• Linear Formula: (CH3CH2CH2CH2)4N(OCN)

DETAILS

Sigma Aldrich - 86864

Packaging
5, 25 g in glass bottle