N,N-dimethylformamide diethyl sulfate

• ChemBase ID: 143085
• Molecular Formular: C7H17NO5S
• Molecular Mass: 227.27858
• Monoisotopic Mass: 227.08274365
• SMILES: CCOS(=O)(=O)OCC.CN(C)C=O
• Canonical SMILES: O=CN(C)C.CCOS(=O)(=O)OCC
• InChI: InChI=1S/C4H10O4S.C3H7NO/c1-3-7-9(5,6)8-4-2;1-4(2)3-5/h3-4H2,1-2H3;3H,1-2H3
• InChIKey: SUJIBCQQGOIFTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethylformamide diethyl sulfate
• IUPAC Traditional name: dimethylformamide diethyl sulfate
• Synonyms: DMF-Diethyl sulfate; Ethoxymethylene-N,N-dimethyliminium ethyl sulfate; N,N-Dimethylformamide diethyl sulfate adduct; DMF-硫酸二乙酯; 乙氧基亚甲基-N,N-二甲基亚胺硫酸乙酯; N,N-二甲基甲酰胺硫酸二乙酯加合物

Database IDs

• CAS Number: 1228182-35-1
• MDL Number: MFCD16621483
• PubChem SID: 162237308
• PubChem CID: 12492460

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.62798536
• LogD (pH = 7.4): 0.62798536
• Log P: 0.62798536
• Molar Refractivity: 32.2326 cm^3
• Polarizability: 13.813736 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 174.2 °F; 79 °C
• Density: 1.196 g/mL at 25 °C
• Refractive Index: n20/D 1.455

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 45-46-61-20/21/22-34-53
• Safety Statements: 45
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332-H350-H360
• GHS Precautionary statements: P201-P280-P305 + P351 + P338-P310
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Empirical Formula (Hill Notation): C7H17NO5S

DETAILS

Sigma Aldrich - 721751

Packaging
5, 25 g in glass bottle