benzyltrimethylazanium methanolate

• ChemBase ID: 103054
• Molecular Formular: C11H19NO
• Molecular Mass: 181.27466
• Monoisotopic Mass: 181.14666423
• SMILES: C[O-].C[N+](C)(C)Cc1ccccc1
• Canonical SMILES: C[N+](Cc1ccccc1)(C)C.C[O-]
• InChI: InChI=1S/C10H16N.CH3O/c1-11(2,3)9-10-7-5-4-6-8-10;1-2/h4-8H,9H2,1-3H3;1H3/q+1;-1
• InChIKey: SMTUJUHULKBTBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyltrimethylazanium methanolate
• IUPAC Traditional name: benzyltrimethylazanium; methoxide
• Synonyms: N,N,N-Trimethylbenzenemethanaminium methoxide; Benzyltrimethylammonium methoxide; BENZYLTRIMETHYLAMMONIUM METHOXIDE

Database IDs

• CAS Number: 122-08-7
• EC Number: 204-521-6
• PubChem SID: 162089806
• PubChem CID: 8504

CALCULATED PROPERTIES

• 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
• 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

PROPERTIES

Physical Property

• Flash Point: -11.6°C

Safety Information

• Storage Condition: 0°C
• RTECS: BO8587000
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2929
• Hazard Class: 3; 6.1
• Packing Group: I
• Australian Hazchem: 3WE
• Risk Statements: R:11-22
• Safety Statements: S:9-16-29-45
• EU Classification: TF1
• EU Hazard Identification Number: 6.1A
• Emergency Response Guidebook(ERG) Number: 131

DETAILS

MP Biomedicals - 02150459

40% in methanol
1 liter = 0.92 kg
Phase-transfer catalyst