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Molecule
1-Chloro-4-Iodobutane
CAS: 10297-05-9 · C4H8ClI
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10297-05-9
- Molecular Formula
- C4H8ClI
- Molecular Mass
- 218.47 g/mol
Identifiers
CAS Registry Number
10297-05-9
SMILES
ClCCCCI
InChI Key
JXOSPTBRSOYXGC-UHFFFAOYSA-N
InChI
InChI=1S/C4H8ClI/c5-3-1-2-4-6/h1-4H2
Names and Synonyms
- 1-Chloro-4-Iodobutane Synonym
- Butane, 1-chloro-4-iodo- Synonym
- 1-Chloro-4-iodobutane Synonym
- 1-Iodo-4-chlorobutane Synonym
- 4-Iodobutyl chloride Synonym
- 4-Chloro-1-iodobutane Synonym
- 4-Chlorobutyl iodide Synonym
- 4-Iodo-1-chlorobutane Synonym
- Tetramethylene chloroiodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.47 g/mol | CAS Common Chemistry |
| 218.465 g/mol | RDKit | |
| 218.462 g/mol | chempirical lib | |
| Density | 1.77 g/cm³ | CAS Common Chemistry |
| 1.7712 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | ClCCCCI | CAS Common Chemistry |
| InChI | InChI=1S/C4H8ClI/c5-3-1-2-4-6/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JXOSPTBRSOYXGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-4-iodobutane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.4404000000000003 | RDKit |
| 2.4404 | RDKit | |
| Molar Refractivity | 38.841000000000015 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 217.935925936 g/mol | RDKit |
| Boiling Point | 93.0-94.5 °C @ 17 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 218.47 g/mol; density = 1.770 g/mL. Edit any field — others recompute live.
