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

• ChemBase ID: 146893
• Molecular Formular: C2CaO4
• Molecular Mass: 128.097
• Monoisotopic Mass: 127.94224946
• SMILES: C1(=O)C(=O)O[Ca]O1
• Canonical SMILES: O=C1O[Ca]OC1=O
• InChI: InChI=1S/C2H2O4.Ca/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2
• InChIKey: QXDMQSPYEZFLGF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxa-2-calcacyclopentane-4,5-dione
• IUPAC Traditional name: calcium oxalate
• Synonyms: Calcium oxalate; 草酸钙

Database IDs

• CAS Number: 563-72-4
• EC Number: 209-260-1
• MDL Number: MFCD00012474
• PubChem SID: 162241085; 24869101
• PubChem CID: 16212978

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8814
• LogD (pH = 7.4): 0.8814
• Log P: 0.8814
• Molar Refractivity: 12.5834 cm^3
• Polarizability: 8.362218 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder and chunks
• Density: 2.2 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22
• Safety Statements: 24/25
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312
• GHS Precautionary statements: P280

Product Information

• Purity: 99.999% trace metals basis
• Linear Formula: CaC2O4

DETAILS

Sigma Aldrich - 455997

General description
Purity based on trace metal analysis
Packaging
5 g in poly bottle