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Molecule
Chloroiodomethane
CAS: 593-71-5 · CH2ClI
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 593-71-5
- Molecular Formula
- CH2ClI
- Molecular Mass
- 176.38 g/mol
Identifiers
CAS Registry Number
593-71-5
SMILES
ClCI
InChI Key
PJGJQVRXEUVAFT-UHFFFAOYSA-N
InChI
InChI=1S/CH2ClI/c2-1-3/h1H2
Names and Synonyms
- Chloroiodomethane Synonym
- Methane, chloroiodo- Synonym
- Chloroiodomethane Synonym
- Chloromethyl iodide Synonym
- Iodochloromethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.38 g/mol | CAS Common Chemistry |
| 176.384 g/mol | RDKit | |
| 176.381 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chloroiodomethane | CAS Common Chemistry |
| Boiling Point | 109 °C | CAS Common Chemistry |
| Canonical SMILES | ClCI | CAS Common Chemistry |
| InChI | InChI=1S/CH2ClI/c2-1-3/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PJGJQVRXEUVAFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Chloroiodomethane | CAS Common Chemistry |
| Heavy Atom Count | 3 | 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 | 1.6177000000000001 | RDKit |
| 1.6177 | RDKit | |
| Molar Refractivity | 24.739999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 175.888975744 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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40
20
0 ppm
| 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 = 176.38 g/mol. Edit any field — others recompute live.
