1,3-dioxa-2-baracyclopentane-4,5-dione

• ChemBase ID: 135588
• Molecular Formular: C2BaO4
• Molecular Mass: 225.346
• Monoisotopic Mass: 225.88490548
• SMILES: C1(=O)C(=O)O[Ba]O1
• Canonical SMILES: O=C1O[Ba]OC1=O
• InChI: InChI=1S/C2H2O4.Ba/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2
• InChIKey: GXUARMXARIJAFV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxa-2-baracyclopentane-4,5-dione
• IUPAC Traditional name: barium oxalate
• Synonyms: Barium oxalate; 草酸钡

Database IDs

• CAS Number: 516-02-9
• EC Number: 208-216-9
• MDL Number: MFCD00054429
• PubChem SID: 162229862; 24869102
• PubChem CID: 71309325

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1814
• LogD (pH = 7.4): 1.1814
• Log P: 1.1814
• Molar Refractivity: 12.5834 cm^3
• Polarizability: 11.480984 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 400 °C (dec.)(lit.)
• Density: 2.66 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1564
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/22
• Safety Statements: 28.1
• RID/ADR: UN 1564 6.1/PG 3

Product Information

• Purity: 99.999%
• Linear Formula: BaC2O4

DETAILS

Sigma Aldrich - 456004

Packaging
5 g in glass bottle