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

• ChemBase ID: 149920
• Molecular Formular: C6H2Gd2O13
• Molecular Mass: 596.57228
• Monoisotopic Mass: 597.79774612
• SMILES: C1(=O)C(=O)O[Gd](O1)OC(=O)C(=O)O[Gd]1OC(=O)C(=O)O1.O
• Canonical SMILES: O=C(C(=O)O[Gd]1OC(=O)C(=O)O1)O[Gd]1OC(=O)C(=O)O1.O
• InChI: InChI=1S/3C2H2O4.2Gd.H2O/c3*3-1(4)2(5)6;;;/h3*(H,3,4)(H,5,6);;;1H2/q;;;2*+3;/p-6
• InChIKey: QZPKJYRHVDRDAQ-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(dioxo-1,3-dioxa-2-gadolinacyclopentan-2-yl) oxalate hydrate
• IUPAC Traditional name: bis(dioxo-1,3-dioxa-2-gadolinacyclopentan-2-yl) oxalate hydrate
• Synonyms: Ethanedioic acid, gadolinium(III) salt (3:2), hydrate; Gadolinium(III) oxalate hydrate; 草酸钆(III) 水合物

Database IDs

• CAS Number: 100655-00-3
• EC Number: 212-766-5
• PubChem SID: 24859525; 162244082
• PubChem CID: 71311436

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: 29.974998 Å^3
• Polar Surface Area: 157.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99.9% trace metals basis
• Linear Formula: Gd2(C2O4)3 · xH2O

DETAILS

Sigma Aldrich - 325694

Packaging
25 g in glass bottle