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1,1,1,3,3,3-Hexafluoropropane
CAS: 690-39-1 | C3H2F6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
690-39-1
Molecular Formula:
C3H2F6
Molecular Mass:
152.04 g/mol
Names and Synonyms:
1,1,1,3,3,3-Hexafluoropropane
Propane, 1,1,1,3,3,3-hexafluoro-
1,1,1,3,3,3-Hexafluoropropane
Bistrifluoromethylmethane
2,2-Dihydroperfluoropropane
R 236fa
HFC 236fa
HCFC 236fa
SUVA 236fa
236fa
Identifiers:
SMILES:
FC(F)(F)CC(F)(F)F
InChI:
InChI=1S/C3H2F6/c4-2(5,6)1-3(7,8)9/h1H2
Key Properties
Boiling Point
-0.7 °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 | 152.04 g/mol | CAS Common Chemistry |
| 152.037 g/mol | RDKit | |
| 152.006069384 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,1,1,3,3,3-Hexafluoropropane | CAS Common Chemistry |
| Boiling Point | -0.7 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)CC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C3H2F6/c4-2(5,6)1-3(7,8)9/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NSGXIBWMJZWTPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1,3,3,3-Hexafluoropropane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.5011 | RDKit |
| Molar Refractivity | 16.727 | RDKit |
