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Molecule
1,4-Diiodoperfluorobutane
CAS: 375-50-8 · C4F8I2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 375-50-8
- Molecular Formula
- C4F8I2
- Molecular Mass
- 453.84 g/mol
Identifiers
CAS Registry Number
375-50-8
SMILES
FC(F)(I)C(F)(F)C(F)(F)C(F)(F)I
InChI Key
JILAKKYYZPDQBE-UHFFFAOYSA-N
InChI
InChI=1S/C4F8I2/c5-1(6,3(9,10)13)2(7,8)4(11,12)14
Names and Synonyms
- 1,4-Diiodoperfluorobutane Systematic Name
- Butane, 1,1,2,2,3,3,4,4-octafluoro-1,4-diiodo- Synonym
- Butane, octafluoro-1,4-diiodo- Synonym
- 1,1,2,2,3,3,4,4-Octafluoro-1,4-diiodobutane Synonym
- Octafluoro-1,4-diiodobutane Synonym
- 1,4-Diiodoperfluorobutane Synonym
- 1,4-Diiodooctafluorobutane Synonym
- 1,4-Diiodo-1,1,2,2,3,3,4,4-octafluorobutane Synonym
- α,ω-Diiodoperfluorobutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 453.84 g/mol | CAS Common Chemistry |
| 453.83599999999996 g/mol | RDKit | |
| 453.836 g/mol | RDKit | |
| Density | 2.47 g/cm³ | CAS Common Chemistry |
| 2.4739 g/cm3 @ 27 °C | CAS Common Chemistry | |
| Boiling Point | 150 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(I)C(F)(F)C(F)(F)C(F)(F)I | CAS Common Chemistry |
| InChI | InChI=1S/C4F8I2/c5-1(6,3(9,10)13)2(7,8)4(11,12)14 | CAS Common Chemistry |
| InChI Key | InChIKey=JILAKKYYZPDQBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -9 °C | CAS Common Chemistry |
| Name | 1,4-Diiodoperfluorobutane | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 4.3126 | RDKit |
| Molar Refractivity | 47.828 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 453.79617176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 453.84 g/mol; density = 2.470 g/mL. Edit any field — others recompute live.
