Back to Search
1,1,1-Trifluoro-3-Iodopropane
CAS: 460-37-7 | C3H4F3I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
460-37-7
Molecular Formula:
C3H4F3I
Molecular Mass:
223.96 g/mol
Names and Synonyms:
1,1,1-Trifluoro-3-Iodopropane
Propane, 1,1,1-trifluoro-3-iodo-
1,1,1-Trifluoro-3-iodopropane
3,3,3-Trifluoropropyl iodide
1-Iodo-3,3,3-trifluoropropane
3,3,3-Trifluoro-1-iodopropane
3-Iodo-1,1,1-trifluoropropane
1H,1H,2H,2H-Trifluoro-1-iodopropane
Identifiers:
SMILES:
FC(F)(F)CCI
InChI:
InChI=1S/C3H4F3I/c4-3(5,6)1-2-7/h1-2H2
Key Properties
Boiling Point
90 °C
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 | 223.96 g/mol | CAS Common Chemistry |
| 223.96300000000002 g/mol | RDKit | |
| 223.930982788 g/mol | RDKit | |
| Boiling Point | 90 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)CCI | CAS Common Chemistry |
| InChI | InChI=1S/C3H4F3I/c4-3(5,6)1-2-7/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ULIYQAUQKZDZOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1-Trifluoro-3-iodopropane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.3738 | RDKit |
| Molar Refractivity | 29.558999999999994 | RDKit |
