N,N,N-trimethylanilinium methyl sulfate

• ChemBase ID: 138986
• Molecular Formular: C10H17NO4S
• Molecular Mass: 247.31128
• Monoisotopic Mass: 247.08782903
• SMILES: C[N+](C)(C)c1ccccc1.COS(=O)(=O)[O-]
• Canonical SMILES: C[N+](c1ccccc1)(C)C.COS(=O)(=O)[O-]
• InChI: InChI=1S/C9H14N.CH4O4S/c1-10(2,3)9-7-5-4-6-8-9;1-5-6(2,3)4/h4-8H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: FVPMMSKYNHPFOI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,N-trimethylanilinium methyl sulfate
• IUPAC Traditional name: tetrabutylammonium tribromide methyl sulfate(1-)
• Synonyms: Phenyltrimethylammonium methosulfate; 苯基三甲基甲硫酸铵

Database IDs

• CAS Number: 28001-58-3
• MDL Number: MFCD00011792
• PubChem SID: 162233237
• PubChem CID: 5284510

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.96705
• LogD (pH = 7.4): -1.96705
• Log P: -1.96705
• Molar Refractivity: 55.6793 cm^3
• Polarizability: 17.334887 Å^3
• Polar Surface Area: 0.0 Å^2

PROPERTIES

Physical Property

• Melting Point: 123-125°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36/37-45
• TSCA Listed: 否
• 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: 99%
• Empirical Formula (Hill Notation): C10H17NO4S