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1,1,1-Trifluoro-4-Iodobutane
CAS: 461-17-6 | C4H6F3I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
461-17-6
Molecular Formula:
C4H6F3I
Molecular Mass:
237.99 g/mol
Names and Synonyms:
1,1,1-Trifluoro-4-Iodobutane
Butane, 1,1,1-trifluoro-4-iodo-
1,1,1-Trifluoro-4-iodobutane
4,4,4-Trifluorobutyl iodide
1-Iodo-4,4,4-Trifluorobutane
4,4,4-Trifluoro-1-iodobutane
4-Iodo-1,1,1-trifluorobutane
Identifiers:
SMILES:
FC(F)(F)CCCI
InChI:
InChI=1S/C4H6F3I/c5-4(6,7)2-1-3-8/h1-3H2
Key Properties
Boiling Point
126-127 °C
CAS Common Chemistry
Density
1.85 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 | 237.99 g/mol | CAS Common Chemistry |
| 237.946632852 g/mol | RDKit | |
| Density | 1.85 g/cm³ | CAS Common Chemistry |
| 1.851 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 126-127 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)CCCI | CAS Common Chemistry |
| InChI | InChI=1S/C4H6F3I/c5-4(6,7)2-1-3-8/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LNDGACQEAYKNOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1-Trifluoro-4-iodobutane | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.7639000000000005 | RDKit |
| Molar Refractivity | 34.176 | RDKit |
