ethylbis(propan-2-yl)amine; sulfonylideneoxidane

• ChemBase ID: 156838
• Molecular Formular: C8H19NO3S
• Molecular Mass: 209.30636
• Monoisotopic Mass: 209.10856447
• SMILES: CCN(C(C)C)C(C)C.O=S(=O)=O
• Canonical SMILES: O=S(=O)=O.CCN(C(C)C)C(C)C
• InChI: InChI=1S/C8H19N.O3S/c1-6-9(7(2)3)8(4)5;1-4(2)3/h7-8H,6H2,1-5H3
• InChIKey: NJAJQJZNAFXYMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethylbis(propan-2-yl)amine; sulfonylideneoxidane
• IUPAC Traditional name: N,N-diisopropylethylamine; sulfur trioxide
• Synonyms: N-Ethyldiisopropylamine sulfur trioxide complex; Sulfur trioxide N-ethyldiisopropylamine complex; N-乙基二异丙胺三氧化硫络合物; 三氧化硫 N-乙基二异丙胺络合物

Database IDs

• CAS Number: 143413-58-5
• MDL Number: MFCD00043313
• PubChem SID: 24888259; 162250975
• PubChem CID: 16218589

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.3996065
• LogD (pH = 7.4): -1.0124657
• Log P: 2.0937433
• Molar Refractivity: 43.0715 cm^3
• Polarizability: 17.036163 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Grade: technical
• Linear Formula: [(CH3)2CH]2NCH2CH3 · SO3

DETAILS

Sigma Aldrich - 84734

Other Notes
Reagent used for the sulfation of alcohols and other compounds1; Sulfated compounds often have interesting properties2,3