calcium hydrate oxalate

• ChemBase ID: 302934
• Molecular Formular: C2H2CaO5
• Molecular Mass: 146.11228
• Monoisotopic Mass: 145.95281414
• SMILES: C(=O)(C(=O)[O-])[O-].O.[Ca+2]
• Canonical SMILES: [O-]C(=O)C(=O)[O-].O.[Ca+2]
• 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: calcium hydrate oxalate
• IUPAC Traditional name: calcium hydrate oxalate
• Synonyms: Calcium oxalate monohydrate; Calcium oxalate monohydrate, Puratronic®; 草酸钙单水合物; 草酸钙单水合物, Puratronic®

Database IDs

• CAS Number: 5794-28-5
• EC Number: 209-260-1
• MDL Number: MFCD00150039
• Merck Index: 141685

CALCULATED PROPERTIES

• Acid pKa: 1.3639908
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.101814
• LogD (pH = 7.4): -6.8848467
• Log P: -0.26375157
• Molar Refractivity: 36.1128 cm^3
• Polarizability: 5.6277657 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder; Powder/lump
• Melting Point: 200°C
• Density: 2.12

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: X
• UN Number: UN3288
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 21/22
• Safety Statements: 24/25
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312
• GHS Precautionary statements: P280-P302+P352-P322-P301+P312-P312-P501A

Product Information

• Purity: 99%; 99.9985% (metals basis), (excluding 25ppm max alkali earths)