2,5,7,10,11,14-hexaoxa-1,6-dineodymabicyclo[4.4.4]tetradecane-3,4,8,9,12,13-hexone hydrate

• ChemBase ID: 137453
• Molecular Formular: C6H2Nd2O13
• Molecular Mass: 570.55228
• Monoisotopic Mass: 565.76498612
• SMILES: C1(=O)C(=O)O[Nd]2OC(=O)C(=O)O[Nd](O1)OC(=O)C(=O)O2.O
• Canonical SMILES: O=C1O[Nd]2OC(=O)C(=O)O[Nd](OC1=O)OC(=O)C(=O)O2.O
• InChI: InChI=1S/3C2H2O4.2Nd.H2O/c3*3-1(4)2(5)6;;;/h3*(H,3,4)(H,5,6);;;1H2/q;;;2*+3;/p-6
• InChIKey: NSUGWMYCRGTVHF-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,7,10,11,14-hexaoxa-1,6-dineodymabicyclo[4.4.4]tetradecane-3,4,8,9,12,13-hexone hydrate
• IUPAC Traditional name: 2,5,7,10,11,14-hexaoxa-1,6-dineodymabicyclo[4.4.4]tetradecane-3,4,8,9,12,13-hexone hydrate
• Synonyms: Neodymium(III) oxalate hydrate; 草酸钕(III) 水合物

Database IDs

• CAS Number: 28877-87-4
• EC Number: 214-692-9
• MDL Number: MFCD00674082
• PubChem SID: 24870101; 162231715
• PubChem CID: 71310050

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: 29.275537 Å^3
• Polar Surface Area: 157.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

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: Nd2(C2O4)3 · xH2O