methyltrioctylazanium bromide

• ChemBase ID: 147288
• Molecular Formular: C25H54BrN
• Molecular Mass: 448.60696
• Monoisotopic Mass: 447.34396273
• SMILES: CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[Br-]
• Canonical SMILES: CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)C.[Br-]
• InChI: InChI=1S/C25H54N.BrH/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;/h5-25H2,1-4H3;1H/q+1;/p-1
• InChIKey: QLPMKRZYJPNIRP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: methyltrioctylazanium bromide
• IUPAC Traditional name: trioctylmethylammonium bromide
• Synonyms: Trioctylmethylammonium bromide; Methyltrioctylammonium bromide; N-Methyl-N,N-dioctyloctan-1-aminium bromide; 三辛基甲基溴化铵; 甲基三辛基溴化铵

Database IDs

• CAS Number: 35675-80-0
• MDL Number: MFCD00043161
• Beilstein Number: 6881659
• PubChem SID: 24885934; 162241478; 24862563
• PubChem CID: 11503288

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.334354
• LogD (pH = 7.4): 5.334354
• Log P: 5.334354
• Molar Refractivity: 132.7345 cm^3
• Polarizability: 48.35746 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 37-40 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

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: ≥95% (AT); 95+%; 97%
• Grade: technical
• Linear Formula: [CH3(CH2)6CH2]3N(Br)CH3

DETAILS

Sigma Aldrich - 365718

Packaging
10, 50 g in glass bottle