N,N-dimethylformamide; sulfonylideneoxidane

• ChemBase ID: 148961
• Molecular Formular: C3H7NO4S
• Molecular Mass: 153.15698
• Monoisotopic Mass: 153.00957871
• SMILES: CN(C)C=O.O=S(=O)=O
• Canonical SMILES: O=S(=O)=O.O=CN(C)C
• InChI: InChI=1S/C3H7NO.O3S/c1-4(2)3-5;1-4(2)3/h3H,1-2H3
• InChIKey: AFDQGRURHDVABZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethylformamide; sulfonylideneoxidane
• IUPAC Traditional name: dimethylformamide; sulfur trioxide
• Synonyms: N,N-Dimethylformamide sulfur trioxide complex; Sulfur trioxide dimethylformamide complex; DMF-sulfur trioxide complex; Sulfur trioxide N,N-dimethylformamide complex; N,N-二甲基甲酰胺三氧化硫络合物; 三氧化硫 N,N-二甲基甲酰胺络合物

Database IDs

• CAS Number: 29584-42-7
• EC Number: 249-701-5
• MDL Number: MFCD00043411
• PubChem SID: 162243131; 24863252; 24888260
• PubChem CID: 169056

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.6316352
• LogD (pH = 7.4): -0.6316349
• Log P: -0.6316349
• Molar Refractivity: 19.7688 cm^3
• Polarizability: 7.48225 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-158 °C(lit.)

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

• Purity: ≥97.0%; 97%
• Concentration: ≥48.0% active SO3
• Grade: purum
• Linear Formula: HCON(CH3)2 · SO3

DETAILS

Sigma Aldrich - 373680

Packaging
5, 25 g in glass bottle
Application
Reactant for preparation of:
• Aminopyridines as inhibitors of tetrameric fructose-1,6-bisphosphatase1
• Cyclic sulfates2
• A dual acid site-grafted zirconium hydroxide-anchored catalyst3
Widely used mild sulfating agent.

Sigma Aldrich - 84735

Other Notes
Reagent used for the sulfation of alcohols and other compounds1,2