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1-Chloro-4-Iodobutane
CAS: 10297-05-9 | C4H8ClI
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10297-05-9
Molecular Formula:
C4H8ClI
Molecular Mass:
218.47 g/mol
Names and Synonyms:
1-Chloro-4-Iodobutane
Butane, 1-chloro-4-iodo-
1-Chloro-4-iodobutane
1-Iodo-4-chlorobutane
4-Iodobutyl chloride
4-Chloro-1-iodobutane
4-Chlorobutyl iodide
4-Iodo-1-chlorobutane
Tetramethylene chloroiodide
Identifiers:
SMILES:
ClCCCCI
InChI:
InChI=1S/C4H8ClI/c5-3-1-2-4-6/h1-4H2
Key Properties
Boiling Point
93.0-94.5 °C @ Press: 17 Torr
CAS Common Chemistry
Density
1.77 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.47 g/mol | CAS Common Chemistry |
| 218.465 g/mol | RDKit | |
| 217.935925936 g/mol | RDKit | |
| Density | 1.77 g/cm³ | CAS Common Chemistry |
| 1.7712 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 93.0-94.5 °C @ Press: 17 Torr | 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 |
| Molar Refractivity | 38.841000000000015 | RDKit |
