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Molecule
Iodine Trichloride
CAS: 865-44-1 · Cl3I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 865-44-1
- Molecular Formula
- Cl3I
- Molecular Mass
- 233.26 g/mol
Identifiers
CAS Registry Number
865-44-1
SMILES
ClI(Cl)Cl
InChI Key
PAWIVBWALDNUJP-UHFFFAOYSA-N
InChI
InChI=1S/Cl3I/c1-4(2)3
Names and Synonyms
- Iodine Trichloride Common Name
- Iodine chloride (ICl3) Synonym
- Iodine trichloride Synonym
- Trichloroiodine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.26 g/mol | CAS Common Chemistry |
| 233.263 g/mol | RDKit | |
| 233.254 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Iodine_trichloride | CAS Common Chemistry |
| Canonical SMILES | ClI(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/Cl3I/c1-4(2)3 | CAS Common Chemistry |
| InChI Key | InChIKey=PAWIVBWALDNUJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33 °C (approx) | CAS Common Chemistry |
| Name | Iodine trichloride | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.9542 | RDKit |
| 3.12 | chempirical lib | |
| Molar Refractivity | 31.579 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 231.81103104 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 233.26 g/mol. Edit any field — others recompute live.
