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

• ChemBase ID: 146849
• Molecular Formular: C6H2O13Sc2
• Molecular Mass: 371.9841
• Monoisotopic Mass: 371.86136392
• SMILES: C1(=O)C(=O)O[Sc](O1)OC(=O)C(=O)O[Sc]1OC(=O)C(=O)O1.O
• Canonical SMILES: O=C(C(=O)O[Sc]1OC(=O)C(=O)O1)O[Sc]1OC(=O)C(=O)O1.O
• InChI: InChI=1S/3C2H2O4.H2O.2Sc/c3*3-1(4)2(5)6;;;/h3*(H,3,4)(H,5,6);1H2;;/q;;;;2*+3/p-6
• InChIKey: UBLURKQDJDHWDF-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17926-77-1
• EC Number: 236-523-8
• MDL Number: MFCD00799148
• PubChem SID: 24870104; 162241041
• PubChem CID: 71311242

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: 22.522472 Å^3
• Polar Surface Area: 157.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.99% trace metals basis
• Linear Formula: Sc2(C2O4)3 · xH2O

DETAILS

Sigma Aldrich - 463833

Packaging
1 g in glass bottle