1,3-dioxa-2-zincacyclopentane-4,5-dione hydrate

• ChemBase ID: 151047
• Molecular Formular: C2H2O5Zn
• Molecular Mass: 171.41428
• Monoisotopic Mass: 169.91936516
• SMILES: C1(=O)C(=O)O[Zn]O1.O
• Canonical SMILES: O=C1O[Zn]OC1=O.O
• InChI: InChI=1S/C2H2O4.H2O.Zn/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);1H2;/q;;+2/p-2
• InChIKey: OUWKZEXFOTWFDX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxa-2-zincacyclopentane-4,5-dione hydrate
• IUPAC Traditional name: hydrate zinc oxalate
• Synonyms: Zinc oxalate hydrate; 草酸锌 水合物

Database IDs

• CAS Number: 547-68-2
• EC Number: 208-934-2
• MDL Number: MFCD03427068
• PubChem SID: 24878797; 162245206
• PubChem CID: 71311498

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: 9.219654 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: chunks

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 21/22
• Safety Statements: 24/25
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H312
• GHS Precautionary statements: P280

Product Information

• Purity: ≥99.99% trace metals basis
• Linear Formula: ZnC2O4 · xH2O

DETAILS

Sigma Aldrich - 544957

Packaging
5 g in glass bottle