2H-1,3-dioxol-2-one

• ChemBase ID: 123303
• Molecular Formular: C3H2O3
• Molecular Mass: 86.04618
• Monoisotopic Mass: 86.00039392
• SMILES: c1(=O)occo1
• Canonical SMILES: O=c1occo1
• InChI: InChI=1S/C3H2O3/c4-3-5-1-2-6-3/h1-2H
• InChIKey: VAYTZRYEBVHVLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-dioxol-2-one
• IUPAC Traditional name: 1,3-dioxol-2-one
• Synonyms: 1,3-dioxol-2-one; VC; 1,3-Dioxol-2-one; Vinylene carbonate; 1,3-二氧杂环戊烯-2-酮; 碳酸乙烯酯

Database IDs

• CAS Number: 872-36-6
• EC Number: 212-825-5
• MDL Number: MFCD00005380
• Beilstein Number: 105683
• PubChem SID: 24889967; 24900734; 162217656
• PubChem CID: 13385

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.72857934
• LogD (pH = 7.4): 0.72857934
• Log P: 0.72857934
• Molar Refractivity: 16.445 cm^3
• Polarizability: 6.8935695 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: 19-22 °C(lit.); 19-22°C
• Boiling Point: 162 °C(lit.); 162-163°C
• Flash Point: 163.4 °F; 72°C(163°F); 73 °C
• Density: 1.355; 1.355 g/mL at 25 °C(lit.); 1.360 g/mL at 20 °C
• Refractive Index: 1.4210; n20/D 1.421(lit.); n20/D 1.422

Safety Information

• RTECS: FG3325000
• European Hazard Symbols: Nature polluting (N); Toxic (T); X
• German water hazard class: 3
• Risk Statements: 20/22-36/37/38; 22-24-38-41-43-48/22-51/53
• Safety Statements: 26-36/37/39-45-61; 9-26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H332-H315-H319-H335-H227; H302-H311-H315-H317-H318-H373-H411
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P273-P280-P305 + P351 + P338-P312
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 97%; 97+%, stab. with hydroquinone
• Grade: purum
• Contains: ~0.5% 2,6-di-tert-butyl-4-methylphenol as stabilizer; ≤2% BHT as stabilizer
• Empirical Formula (Hill Notation): C3H2O3

DETAILS

Sigma Aldrich - V2607

Packaging
1, 5, 25 g in glass bottle