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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
Names and Synonyms:
1,4-Diiodoperfluorobutane
Butane, 1,1,2,2,3,3,4,4-octafluoro-1,4-diiodo-
Butane, octafluoro-1,4-diiodo-
1,1,2,2,3,3,4,4-Octafluoro-1,4-diiodobutane
Octafluoro-1,4-diiodobutane
1,4-Diiodoperfluorobutane
1,4-Diiodooctafluorobutane
1,4-Diiodo-1,1,2,2,3,3,4,4-octafluorobutane
α,ω-Diiodoperfluorobutane
Identifiers:
SMILES:
FC(F)(I)C(F)(F)C(F)(F)C(F)(F)I
InChI:
InChI=1S/C4F8I2/c5-1(6,3(9,10)13)2(7,8)4(11,12)14
Key Properties
Boiling Point
150 °C
CAS Common Chemistry
Melting Point
-9 °C
CAS Common Chemistry
Density
2.47 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 453.84 g/mol | CAS Common Chemistry |
| 453.83599999999996 g/mol | RDKit | |
| 453.79617176 g/mol | RDKit | |
| Density | 2.47 g/cm³ | CAS Common Chemistry |
| 2.4739 g/cm3 @ Temp: 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 | RDKit |
