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Home> Encyclopedia >Carbonate>Pharmaceutical Intermediates>Mineral
Zirconium dicarbonate structure
Zirconium dicarbonate structure

Zirconium dicarbonate

Iupac Name:zirconium(4+);dicarbonate
CAS No.: 36577-48-7
Molecular Weight:211.24
Modify Date.: 2022-11-25 02:14
1. Names and Identifiers
1.1 Name
Zirconium dicarbonate
1.2 Synonyms

Bis(carbonylbisoxy)zirconium(IV) Dicarbonic acid, zirconium(2+) salt (1:1) EINECS 253-113-4 MFCD00209678 Zirconium (Ⅳ)Carbonat Zirconium (Ⅳ)Carbonat n-Hydrate Zirconium(2+) dicarbonate Zirconium(Ⅳ) carbonate ZIRCONIUM(IV) CARBONATE Zirconium(IV) carbonate hydrate

1.3 CAS No.
36577-48-7
1.4 CID
3084632
1.5 EINECS(EC#)
253-113-4
1.6 Molecular Formula
C2O6Zr (isomer)
1.7 Inchi
InChI=1S/2CH2O3.Zr/c2*2-1(3)4;/h2*(H2,2,3,4);/q;;+4/p-4
1.8 InChkey
XJUNLJFOHNHSAR-UHFFFAOYSA-J
1.9 Canonical Smiles
C(=O)([O-])[O-].C(=O)([O-])[O-].[Zr+4]
1.10 Isomers Smiles
C(=O)([O-])[O-].C(=O)([O-])[O-].[Zr+4]
2. Properties
2.1 Melting point
166-168°C
2.1 Boiling point
333.6 °C at 760 mmHg
2.1 Flash Point
169.8 °C
2.1 Precise Quality
193.879272
2.1 PSA
126.38000
2.1 logP
-4.89400
3. Safety and Handling
3.1 Risk Statements
S22-S24/25
3.1 Safety Statements
22-24/25
3.1 Safety

Safety Statements: 22-24/25
S22: Do not breathe dust
S24/25: Avoid contact with skin and eyes

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. NMR Spectrum
6. Computational chemical data
  • Molecular Weight: 211.24g/mol
  • Molecular Formula: C2O6Zr
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 209.874186
  • Monoisotopic Mass: 209.874186
  • Complexity: 18.8
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 6
  • Topological Polar Surface Area: 126
  • Heavy Atom Count: 9
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 3
  • CACTVS Substructure Key Fingerprint: AAADcQBAOAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAACAAAAAAIAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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