benzyltriethylazanium iodide

• ChemBase ID: 152237
• Molecular Formular: C13H22IN
• Molecular Mass: 319.22495
• Monoisotopic Mass: 319.07969771
• SMILES: CC[N+](CC)(CC)Cc1ccccc1.[I-]
• Canonical SMILES: CC[N+](Cc1ccccc1)(CC)CC.[I-]
• InChI: InChI=1S/C13H22N.HI/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;/h7-11H,4-6,12H2,1-3H3;1H/q+1;/p-1
• InChIKey: JWLJBISFJGEYMT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyltriethylazanium iodide
• IUPAC Traditional name: benzyltriethylazanium iodide
• Synonyms: Benzyltriethylammonium iodide; N-Benzyl-N,N-diethylethanaminium iodide; 苄基三乙基碘化铵

Database IDs

• CAS Number: 5400-94-2
• EC Number: 226-446-8
• MDL Number: MFCD00043178
• Beilstein Number: 3918218
• PubChem SID: 162246382; 24848421
• PubChem CID: 122756

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.1772702
• LogD (pH = 7.4): -1.1772702
• Log P: -1.1772702
• Molar Refractivity: 74.7601 cm^3
• Polarizability: 24.744455 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (AT); 95+%
• Linear Formula: C6H5CH2N(I)(C2H5)3

DETAILS

Sigma Aldrich - 13955

Packaging
100 g in poly bottle