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Molecule
1,5-Diiodopentane
CAS: 628-77-3 · C5H10I2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 628-77-3
- Molecular Formula
- C5H10I2
- Molecular Mass
- 323.94 g/mol
Identifiers
CAS Registry Number
628-77-3
SMILES
ICCCCCI
InChI Key
IAEOYUUPFYJXHN-UHFFFAOYSA-N
InChI
InChI=1S/C5H10I2/c6-4-2-1-3-5-7/h1-5H2
Names and Synonyms
- 1,5-Diiodopentane Synonym
- Pentane, 1,5-diiodo- Synonym
- 1,5-Diiodopentane Synonym
- Pentamethylene diiodide Synonym
- α,ω-Diiodopentane Synonym
- NSC 9457 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 323.94 g/mol | CAS Common Chemistry |
| 323.9429999999999 g/mol | RDKit | |
| 323.943 g/mol | RDKit | |
| Canonical SMILES | ICCCCCI | CAS Common Chemistry |
| InChI | InChI=1S/C5H10I2/c6-4-2-1-3-5-7/h1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IAEOYUUPFYJXHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 9 °C | CAS Common Chemistry |
| Name | 1,5-Diiodopentane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.0267000000000017 | RDKit |
| 3.0267 | RDKit | |
| Molar Refractivity | 51.62500000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 323.88719632 g/mol | RDKit |
| Boiling Point | 87 °C @ 0.5 Torr | CAS Common Chemistry |
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
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MW = 323.94 g/mol. Edit any field — others recompute live.
