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Molecule
Acetic Acid, Zirconium Salt (1:?)
CAS: 7585-20-8 · C2H4O2Zr
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7585-20-8
- Molecular Formula
- C2H4O2Zr
- Molecular Mass
- 151.28 g/mol
Identifiers
CAS Registry Number
7585-20-8
SMILES
CC(=O)O.[Zr]
InChI Key
BNUDRLITYNMTPD-UHFFFAOYSA-N
InChI
InChI=1S/C2H4O2.Zr/c1-2(3)4;/h1H3,(H,3,4);
Names and Synonyms
- Acetic Acid, Zirconium Salt (1:?) Systematic Name
- Acetic acid, zirconium salt (1:?) Synonym
- Acetic acid, zirconium salt Synonym
- Zirconium acetate Synonym
- HTI 9880M Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.28 g/mol | CAS Common Chemistry |
| 151.276 g/mol | RDKit | |
| 155.308 g/mol | chempirical lib | |
| Canonical SMILES | [Zr].O=C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C2H4O2.Zr/c1-2(3)4;/h1H3,(H,3,4); | CAS Common Chemistry |
| InChI Key | InChIKey=BNUDRLITYNMTPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acetic acid, zirconium salt (1:?) | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.08839999999999998 | RDKit |
| 0.0884 | RDKit | |
| Molar Refractivity | 13.309800000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 149.92583376800002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 151.28 g/mol. Edit any field — others recompute live.
