dimethyl sulfate

• ChemBase ID: 127081
• Molecular Formular: C2H6O4S
• Molecular Mass: 126.13164
• Monoisotopic Mass: 125.99867967
• SMILES: COS(=O)(=O)OC
• Canonical SMILES: COS(=O)(=O)OC
• InChI: InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3
• InChIKey: VAYGXNSJCAHWJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl sulfate
• IUPAC Traditional name: dimethyl sulfate
• Synonyms: Sulfuric acid dimethyl ester; Me₂SO₄; DMSO₄; Dimethyl sulfate; Dimethyl sulfate; 二甲基硫酸酯; 硫酸二甲酯

Database IDs

• CAS Number: 77-78-1
• EC Number: 201-058-1
• MDL Number: MFCD00008416
• Beilstein Number: 635994
• PubChem SID: 24893559; 162221404; 24866059; 24859257
• PubChem CID: 6497
• CHEBI ID: 59050
• CHEMBL: 162150
• Chemspider ID: 6252
• KEGG ID: C19177
• Wikipedia Title: Dimethyl_sulfate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.08563058
• LogD (pH = 7.4): -0.08563058
• Log P: -0.08563058
• Molar Refractivity: 22.7354 cm^3
• Polarizability: 10.217228 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: diethyl ether: soluble1.3 g/5mL, clear, colorless; ethanol: soluble0.26 g/mL, clear, colorless; Methanol, dichloromethane, acetone; Reacts in water
• Apperance: Colorless liquid
• Melting Point: -32 °C(lit.); -32 °C
• Boiling Point: 188 °C(lit.); 188 °C decomposes
• Flash Point: 181.4 °F; 83 °C
• Auto Ignition Point: 923 °F
• Density: 1.33 g/ml, liquid; 1.333 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.386(lit.); n20/D 1.387
• Vapor Pressure: 0.7 mmHg ( 25 °C)
• Vapor Density: 4.3 (vs air)

Safety Information

• RTECS: WS8225000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 1595
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 45-25-26-34-43-68; R45, R25, R26, R34,; R43, R68
• Safety Statements: 53-45; S53, S45, S30, S60, S61
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• Main Hazard: Poison, contact hazard, inhalation hazard, corrosive, environmental hazard, carcinogenic, mutagenic
• NFPA704:
  

  2

  4

  1
• GHS Hazard statements: H301-H314-H317-H330-H341-H350
• GHS Precautionary statements: P201-P260-P280-P284-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1595 6.1/PG 1

Product Information

• Purity: ≥95.0% (GC); ≥99%; ≥99% (GC); ≥99.0%; ≥99.0% (GC); ≥99.8%
• Grade: puriss. p.a.; purum; SAJ first grade
• Ignition Residue: ≤0.02%
• Impurities: ≤0.4% free acid (as H2SO4)
• Cation Traces: Ca: ≤5 mg/kg; Cd: ≤1 mg/kg; Co: ≤1 mg/kg; Cr: ≤1 mg/kg; Cu: ≤1 mg/kg; Fe: ≤1 mg/kg; K: ≤20 mg/kg; Mg: ≤1 mg/kg; Mn: ≤1 mg/kg; Na: ≤20 mg/kg; Ni: ≤1 mg/kg; Pb: ≤1 mg/kg; Zn: ≤1 mg/kg
• Quality Level: PREMIUM
• Linear Formula: (CH3O)2SO2

DETAILS

Sigma Aldrich - 320293

Packaging
1 L in Sure/Seal™

Sigma Aldrich - D186309

Packaging
1 L in Sure/Seal™
5 mL in glass bottle
View returnable container options.
100, 500 mL in Sure/Seal™
18 L in Kilo-Lab™
Legal Information
DuPont product