tetrabutylazanium nitrite

• ChemBase ID: 152788
• Molecular Formular: C16H36N2O2
• Molecular Mass: 288.46924
• Monoisotopic Mass: 288.2776784
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.N(=O)[O-]
• Canonical SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[O-]N=O
• InChI: InChI=1S/C16H36N.HNO2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1-3/h5-16H2,1-4H3;(H,2,3)/q+1;/p-1
• InChIKey: SHRKDVQQQPFSIY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylazanium nitrite
• IUPAC Traditional name: tetrabutylammonium nitrite
• Synonyms: Tetrabutylammonium nitrite; 四丁基亚硝酸铵

Database IDs

• CAS Number: 26501-54-2
• EC Number: 247-749-1
• MDL Number: MFCD00043223
• Beilstein Number: 6285720
• PubChem SID: 162246931; 24888803
• PubChem CID: 3015282

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

• 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

Product Information

• Purity: ≥97.0% (NT)
• Linear Formula: (CH3CH2CH2CH2)4N(NO2)

DETAILS

Sigma Aldrich - 86884

Other Notes
Reagent for the synthesis of aliphatic nitrocompounds from bromides1
Packaging
10, 50 g in glass bottle