Back to Search
Molecule
1-Chloro-3-Iodopropane
CAS: 6940-76-7 · C3H6ClI
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6940-76-7
- Molecular Formula
- C3H6ClI
- Molecular Mass
- 204.44 g/mol
Identifiers
CAS Registry Number
6940-76-7
SMILES
ClCCCI
InChI Key
SFOYQZYQTQDRIY-UHFFFAOYSA-N
InChI
InChI=1S/C3H6ClI/c4-2-1-3-5/h1-3H2
Names and Synonyms
- 1-Chloro-3-Iodopropane Systematic Name
- Propane, 1-chloro-3-iodo- Synonym
- 1-Chloro-3-iodopropane Synonym
- 3-Chloropropyl iodide Synonym
- 3-Iodo-1-chloropropane Synonym
- 3-Iodopropyl chloride Synonym
- 1-Iodo-3-chloropropane Synonym
- 3-Chloro-1-iodopropane Synonym
- NSC 60189 Synonym
- 3-Chloro-4-iodopropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.44 g/mol | CAS Common Chemistry |
| 204.438 g/mol | RDKit | |
| 204.435 g/mol | chempirical lib | |
| Boiling Point | 171 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCCI | CAS Common Chemistry |
| InChI | InChI=1S/C3H6ClI/c4-2-1-3-5/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SFOYQZYQTQDRIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-3-iodopropane | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.0503 | RDKit |
| Molar Refractivity | 34.224 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 203.920275872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 204.44 g/mol. Edit any field — others recompute live.
