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

• ChemBase ID: 149655
• Molecular Formular: C2H2CaO5
• Molecular Mass: 146.11228
• Monoisotopic Mass: 145.95281414
• SMILES: C1(=O)C(=O)O[Ca]O1.O
• Canonical SMILES: O=C1O[Ca]OC1=O.O
• InChI: InChI=1S/C2H2O4.Ca.H2O/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);;1H2/q;+2;/p-2
• InChIKey: LQHWSGSWNOHVHO-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxa-2-calcacyclopentane-4,5-dione hydrate
• IUPAC Traditional name: calcium oxalate hydrate
• Synonyms: Calcium oxalate hydrate; Oxalic acid calcium salt; Calcium oxalate monohydrate; 草酸钙 水合物; 草酸 钙盐; 草酸钙 一水合物

Database IDs

• CAS Number: 5794-28-5; 24804-31-7
• EC Number: 209-260-1
• MDL Number: MFCD00150039
• Beilstein Number: 3757668
• PubChem SID: 24857411; 162243818
• PubChem CID: 71311422

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

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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (RT)
• Linear Formula: (COO)2Ca · H2O
• Empirical Formula (Hill Notation): C2CaO4 · xH2O

DETAILS

Sigma Aldrich - 289841

Packaging
1 kg in poly drum
250 g in poly bottle