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Molecule
Iridium Trichloride Hydrate
CAS: 14996-61-3 · H2Cl3IrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14996-61-3
- Molecular Formula
- H2Cl3IrO
- Molecular Mass
- 316.59 g/mol
Identifiers
CAS Registry Number
14996-61-3
SMILES
O.[Cl-].[Cl-].[Cl-].[Ir+3]
InChI Key
MJRFDVWKTFJAPF-UHFFFAOYSA-K
InChI
InChI=1S/3ClH.Ir.H2O/h3*1H;;1H2/q;;;+3;/p-3
Names and Synonyms
- Iridium Trichloride Hydrate Common Name
- Iridium chloride (IrCl3), hydrate Synonym
- Iridium trichloride hydrate Synonym
- Iridium(III) chloride hydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 316.59 g/mol | CAS Common Chemistry |
| 316.591 g/mol | RDKit | |
| 322.63 g/mol | chempirical lib | |
| Canonical SMILES | Cl[Ir](Cl)Cl.O | CAS Common Chemistry |
| InChI | InChI=1S/3ClH.Ir.H2O/h3*1H;;1H2/q;;;+3;/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=MJRFDVWKTFJAPF-UHFFFAOYSA-K | CAS Common Chemistry |
| Name | Iridium trichloride hydrate | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 31.5 Ų | RDKit |
| LogP | -9.815199999999999 | RDKit |
| -9.8152 | RDKit | |
| Molar Refractivity | 3.6138 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 315.880049124 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 |
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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 = 316.59 g/mol. Edit any field — others recompute live.
