bis(dioxo-1,3-dioxa-2-samaracyclopentan-2-yl) oxalate hydrate

• ChemBase ID: 137319
• Molecular Formular: C6H2O13Sm2
• Molecular Mass: 582.79228
• Monoisotopic Mass: 585.78900412
• SMILES: C1(=O)C(=O)O[Sm](O1)OC(=O)C(=O)O[Sm]1OC(=O)C(=O)O1.O
• Canonical SMILES: O=C(C(=O)O[Sm]1OC(=O)C(=O)O1)O[Sm]1OC(=O)C(=O)O1.O
• InChI: InChI=1S/3C2H2O4.H2O.2Sm/c3*3-1(4)2(5)6;;;/h3*(H,3,4)(H,5,6);1H2;;/q;;;;2*+3/p-6
• InChIKey: IHOFTCLDVFIHMX-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(dioxo-1,3-dioxa-2-samaracyclopentan-2-yl) oxalate hydrate
• IUPAC Traditional name: bis(dioxo-1,3-dioxa-2-samaracyclopentan-2-yl) oxalate hydrate
• Synonyms: Samarium(III) oxalate hydrate; 草酸钐(III) 水合物

Database IDs

• CAS Number: 312695-68-4
• MDL Number: MFCD00150491
• PubChem SID: 162231582
• PubChem CID: 71310043

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.1442
• LogD (pH = 7.4): 4.1442
• Log P: 4.1442
• Molar Refractivity: 37.7502 cm^3
• Polarizability: 29.62516 Å^3
• Polar Surface Area: 157.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36

Product Information

• Purity: ≥99.99%
• Linear Formula: Sm2(C2O4)3 · xH2O