benzyltributylazanium iodide

• ChemBase ID: 151453
• Molecular Formular: C19H34IN
• Molecular Mass: 403.38443
• Monoisotopic Mass: 403.17359809
• SMILES: CCCC[N+](CCCC)(CCCC)Cc1ccccc1.[I-]
• Canonical SMILES: CCCC[N+](Cc1ccccc1)(CCCC)CCCC.[I-]
• InChI: InChI=1S/C19H34N.HI/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;/h10-14H,4-9,15-18H2,1-3H3;1H/q+1;/p-1
• InChIKey: QVGHRPSUYBFXLH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyltributylazanium iodide
• IUPAC Traditional name: benzyltributylazanium iodide
• Synonyms: Benzyltributylammonium iodide; Benzyltri-n-butylammonium iodide; 苄基三正丁基碘化铵

Database IDs

• CAS Number: 60754-76-9
• MDL Number: MFCD00011850
• PubChem SID: 24857627; 162245606
• PubChem CID: 16211866

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.724003
• LogD (pH = 7.4): 1.724003
• Log P: 1.724003
• Molar Refractivity: 102.1351 cm^3
• Polarizability: 35.826702 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-145 °C(lit.); 143-145°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H5CH2N[(CH2)3CH3]3I

DETAILS

Sigma Aldrich - 293016

Packaging
25 g in glass bottle