bis(2H3)methyl sulfate

• ChemBase ID: 137627
• 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: bis(^2H₃)methyl sulfate
• IUPAC Traditional name: bis(^2H₃)methyl sulfate
• Synonyms: (Methyl sulfate)-d6; Dimethyl sulfate-d6; (甲基硫酸酯)-d6; 硫酸二甲酯-d6

Database IDs

• CAS Number: 15199-43-6
• EC Number: 239-257-0
• MDL Number: MFCD00044221
• PubChem SID: 24850079; 162231889
• PubChem CID: 84832

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

• Melting Point: -32 °C(lit.)
• Boiling Point: 188 °C(lit.)
• Flash Point: 181.4 °F; 83 °C
• Auto Ignition Point: 923 °F
• Density: 1.397 g/mL at 25 °C
• Refractive Index: n20/D 1.385(lit.)
• Vapor Pressure: 0.7 mmHg ( 25 °C)
• Vapor Density: 4.3 (vs air)
• Mass Shift: M+6

Safety Information

• 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
• Safety Statements: 53-45
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H317-H330-H341-H350
• GHS Precautionary statements: P201-P260-P280-P284-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 1595 6.1/PG 1

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 132.11 by atom % calculation
• Linear Formula: (CD3O)2SO2

DETAILS

Sigma Aldrich - 164526

Packaging
1, 10 g in ampule
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