methyltrioctylazanium 2-sulfanylbenzoate

• ChemBase ID: 157394
• Molecular Formular: C32H59NO2S
• Molecular Mass: 521.88136
• Monoisotopic Mass: 521.42665113
• SMILES: CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.c1ccc(c(c1)C(=O)[O-])S
• Canonical SMILES: [O-]C(=O)c1ccccc1S.CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)C
• InChI: InChI=1S/C25H54N.C7H6O2S/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;8-7(9)5-3-1-2-4-6(5)10/h5-25H2,1-4H3;1-4,10H,(H,8,9)/q+1;/p-1
• InChIKey: NJOSLBYBLJVAMY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: methyltrioctylazanium 2-sulfanylbenzoate
• IUPAC Traditional name: trioctylmethylammonium thiosalicylate
• Synonyms: Methyltrioctylammonium 2-mercaptobenzoate; Trioctylmethylammonium thiosalicylate; Methyltrioctylammonium thiosalicylate; 三辛基甲基硫代水杨酸铵; 甲基三辛基 2-巯基苯甲酸铵; 甲基三辛基硫代水杨酸铵

Database IDs

• CAS Number: 1027004-61-0
• MDL Number: MFCD07784443
• PubChem SID: 24846163; 162251531
• PubChem CID: 16211126

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: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: <10 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95% (C)
• Impurities: ≤2% water
• Empirical Formula (Hill Notation): C32H59NO2S

DETAILS

Sigma Aldrich - 08354

Other Notes
Ionic Liquid which can extract heavy metals (Pb, Cu, Cd)