Back to Search
Molecule
1,3-Diiodopropane
CAS: 627-31-6 · C3H6I2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 627-31-6
- Molecular Formula
- C3H6I2
- Molecular Mass
- 295.89 g/mol
Identifiers
CAS Registry Number
627-31-6
SMILES
ICCCI
InChI Key
AAAXMNYUNVCMCJ-UHFFFAOYSA-N
InChI
InChI=1S/C3H6I2/c4-2-1-3-5/h1-3H2
Names and Synonyms
- 1,3-Diiodopropane Synonym
- Propane, 1,3-diiodo- Synonym
- 1,3-Diiodopropane Synonym
- Trimethylene diiodide Synonym
- α,ω-Diiodopropane Synonym
- NSC 35647 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.89 g/mol | CAS Common Chemistry |
| 295.88899999999995 g/mol | RDKit | |
| 295.889 g/mol | RDKit | |
| Density | 2.57 g/cm³ | CAS Common Chemistry |
| 2.571 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 110 °C | CAS Common Chemistry |
| Canonical SMILES | ICCCI | CAS Common Chemistry |
| InChI | InChI=1S/C3H6I2/c4-2-1-3-5/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AAAXMNYUNVCMCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -20 °C | CAS Common Chemistry |
| Name | 1,3-Diiodopropane | 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 | 2.2465 | RDKit |
| Molar Refractivity | 42.39100000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 295.855896192 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 = 295.89 g/mol; density = 2.570 g/mL. Edit any field — others recompute live.
