1,3,2λ4-dioxathiolan-2-one

• ChemBase ID: 150745
• Molecular Formular: C2H4O3S
• Molecular Mass: 108.11636
• Monoisotopic Mass: 107.98811499
• SMILES: C1COS(=O)O1
• Canonical SMILES: O=S1OCCO1
• InChI: InChI=1S/C2H4O3S/c3-6-4-1-2-5-6/h1-2H2
• InChIKey: WDXYVJKNSMILOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,2λ^4-dioxathiolan-2-one
• IUPAC Traditional name: 1,3,2-dioxathiolane, 2-oxide
• Synonyms: 1,3,2-Dioxathiolan-2-oxide; Glycol sulfite; Ethylene sulfite; Ethylene sulfite; Glycol sulfite; 2-氧代-1,3,2-二氧硫杂戊烷; 亚硫酸乙二醇酯; 亚硫酸亚乙酯

Database IDs

• CAS Number: 3741-38-6
• EC Number: 223-131-7
• MDL Number: MFCD00005354
• Beilstein Number: 1237109
• PubChem SID: 24845620; 24895296; 162244905
• PubChem CID: 77342

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): -0.2332134
• LogD (pH = 7.4): -0.2332134
• Log P: -0.2332134
• Molar Refractivity: 19.3235 cm^3
• Polarizability: 8.864257 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Boiling Point: 159.1 °C(lit.); 159°C
• Flash Point: 174.2 °F; 79 °C; 79°C(174°F)
• Density: 1.426; 1.426 g/mL at 25 °C(lit.)
• Refractive Index: 1.4450; n20/D 1.445(lit.); n20/D 1.446

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C2H4O3S

DETAILS

Sigma Aldrich - G7208

Packaging
25 g in glass bottle