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1,1,1,2,2,3,3-Heptafluoro-4-Iodobutane
CAS: 374-98-1 | C4H2F7I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
374-98-1
Molecular Formula:
C4H2F7I
Molecular Mass:
309.95 g/mol
Names and Synonyms:
1,1,1,2,2,3,3-Heptafluoro-4-Iodobutane
Butane, 1,1,1,2,2,3,3-heptafluoro-4-iodo-
1,1,1,2,2,3,3-Heptafluoro-4-iodobutane
2,2,3,3,4,4,4-Heptafluoro-1-iodobutane
1-Iodo-2,2,3,3,4,4,4-heptafluorobutane
Identifiers:
SMILES:
FC(F)(F)C(F)(F)C(F)(F)CI
InChI:
InChI=1S/C4H2F7I/c5-2(6,1-12)3(7,8)4(9,10)11/h1H2
Key Properties
Boiling Point
92 °C @ Press: 760 Torr
CAS Common Chemistry
Density
2.02 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 | 309.95 g/mol | CAS Common Chemistry |
| 309.908945604 g/mol | RDKit | |
| Density | 2.02 g/cm³ | CAS Common Chemistry |
| 2.019 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 92 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)CI | CAS Common Chemistry |
| InChI | InChI=1S/C4H2F7I/c5-2(6,1-12)3(7,8)4(9,10)11/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AFHPVXVEXINDFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1,2,2,3,3-Heptafluoro-4-iodobutane | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.2542999999999997 | RDKit |
| Molar Refractivity | 34.836000000000006 | RDKit |
