benzyltrimethylazanium iodide

• ChemBase ID: 123392
• Molecular Formular: C10H16IN
• Molecular Mass: 277.14521
• Monoisotopic Mass: 277.03274752
• SMILES: [N+](Cc1ccccc1)(C)(C)C.[I-]
• Canonical SMILES: C[N+](Cc1ccccc1)(C)C.[I-]
• InChI: InChI=1S/C10H16N.HI/c1-11(2,3)9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H/q+1;/p-1
• InChIKey: LRRJQNMXIDXNIM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyltrimethylazanium iodide
• IUPAC Traditional name: benzyltrimethylazanium iodide
• Synonyms: N,N,N-trimethyl-1-phenylmethanaminium iodide; Benzyltrimethylammonium iodide; 苄基三甲基碘化铵

Database IDs

• CAS Number: 4525-46-6
• EC Number: 224-861-9
• MDL Number: MFCD00051859
• Beilstein Number: 3917007
• PubChem SID: 162217745
• PubChem CID: 20619

CALCULATED PROPERTIES

• Acid pKa: 18.822325
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.247694
• LogD (pH = 7.4): -2.247694
• Log P: -2.247694
• Molar Refractivity: 60.5143 cm^3
• Polarizability: 19.203337 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-182°C

Safety Information

• Storage Warning: Light Sensitive & Hygroscopic
• RTECS: BO8585000
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95+%; 98%
• Salt Data: I-