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Molecule
1,4-Diiodobutane
CAS: 628-21-7 · C4H8I2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 628-21-7
- Molecular Formula
- C4H8I2
- Molecular Mass
- 309.92 g/mol
Identifiers
CAS Registry Number
628-21-7
SMILES
ICCCCI
InChI Key
ROUYUBHVBIKMQO-UHFFFAOYSA-N
InChI
InChI=1S/C4H8I2/c5-3-1-2-4-6/h1-4H2
Names and Synonyms
- 1,4-Diiodobutane Synonym
- Butane, 1,4-diiodo- Synonym
- 1,4-Diiodobutane Synonym
- Tetramethylene diiodide Synonym
- α,ω-Diiodobutane Synonym
- 1,4-Diodobutane Synonym
- NSC 31721 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.92 g/mol | CAS Common Chemistry |
| 309.91599999999994 g/mol | RDKit | |
| 309.916 g/mol | RDKit | |
| Density | 2.34 g/cm³ | CAS Common Chemistry |
| 2.341 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Canonical SMILES | ICCCCI | CAS Common Chemistry |
| InChI | InChI=1S/C4H8I2/c5-3-1-2-4-6/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ROUYUBHVBIKMQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 5.8 °C | CAS Common Chemistry |
| Name | 1,4-Diiodobutane | 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 | 2.6366000000000014 | RDKit |
| 2.6366 | RDKit | |
| Molar Refractivity | 47.00800000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 309.871546256 g/mol | RDKit |
| Boiling Point | 147-152 °C @ 26 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 = 309.92 g/mol; density = 2.340 g/mL. Edit any field — others recompute live.
