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Molecule
1,1,1,2,2-Pentafluoro-3-Iodopropane
CAS: 354-69-8 · C3H2F5I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 354-69-8
- Molecular Formula
- C3H2F5I
- Molecular Mass
- 259.94 g/mol
Identifiers
CAS Registry Number
354-69-8
SMILES
FC(F)(F)C(F)(F)CI
InChI Key
HENALDZJQYAUBN-UHFFFAOYSA-N
InChI
InChI=1S/C3H2F5I/c4-2(5,1-9)3(6,7)8/h1H2
Names and Synonyms
- 1,1,1,2,2-Pentafluoro-3-Iodopropane Synonym
- Propane, 1,1,1,2,2-pentafluoro-3-iodo- Synonym
- 1,1,1,2,2-Pentafluoro-3-iodopropane Synonym
- NSC 141151 Synonym
- 1-Iodo-2,2,3,3,3-pentafluoropropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.94 g/mol | CAS Common Chemistry |
| 259.943 g/mol | RDKit | |
| Density | 2.04 g/cm³ | CAS Common Chemistry |
| 2.038 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 70.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)CI | CAS Common Chemistry |
| InChI | InChI=1S/C3H2F5I/c4-2(5,1-9)3(6,7)8/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HENALDZJQYAUBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1,2,2-Pentafluoro-3-iodopropane | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.6189999999999998 | RDKit |
| 2.619 | RDKit | |
| Molar Refractivity | 29.888999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 259.912139164 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 259.94 g/mol; density = 2.040 g/mL. Edit any field — others recompute live.
