1,3-dioxa-2-nickelacyclopentane-4,5-dione dihydrate

• ChemBase ID: 147237
• Molecular Formular: C2H4NiO6
• Molecular Mass: 182.74296
• Monoisotopic Mass: 181.93613075
• SMILES: C1(=O)C(=O)O[Ni]O1.O.O
• Canonical SMILES: O=C1O[Ni]OC1=O.O.O
• InChI: InChI=1S/C2H2O4.Ni.2H2O/c3-1(4)2(5)6;;;/h(H,3,4)(H,5,6);;2*1H2/q;+2;;/p-2
• InChIKey: VNYOIRCILMCTHO-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxa-2-nickelacyclopentane-4,5-dione dihydrate
• IUPAC Traditional name: dihydrate nickel oxalate
• Synonyms: Nickel(II) oxalate dihydrate; 草酸镍(II) 二水合物

Database IDs

• CAS Number: 6018-94-6
• MDL Number: MFCD00167155
• PubChem SID: 24870097; 162241428
• PubChem CID: 53393668

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6314
• LogD (pH = 7.4): 0.6314
• Log P: 0.6314
• Molar Refractivity: 12.5834 cm^3
• Polarizability: 9.047407 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 7-9-36

Product Information

• Purity: 99.999% trace metals basis
• Linear Formula: NiC2O4 · 2H2O

DETAILS

Sigma Aldrich - 463787

Packaging
10 g in glass bottle