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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 Weight:
152.037 g/mol
Names and Synonyms:
1,1,1,3,3,3-Hexafluoropropane
236fa
SUVA 236fa
HCFC 236fa
HFC 236fa
R 236fa
2,2-Dihydroperfluoropropane
Bistrifluoromethylmethane
1,1,1,3,3,3-Hexafluoropropane
Propane, 1,1,1,3,3,3-hexafluoro-
Identifiers:
SMILES:
FC(F)(F)CC(F)(F)F
InChI:
InChI=1S/C3H2F6/c4-2(5,6)1-3(7,8)9/h1H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 152.037 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.006069384 g/mol | RDKit |
| Heavy | Heavy Atom Count | 9 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 0.0 Ų | RDKit |
| Physical Properties | LogP | 2.5011 | RDKit |
| molecular_mass | 152.04 g/mol | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/1,1,1,3,3,3-Hexafluoropropane | Legacy Database | |
| cas-boiling-point | -0.7 °C | Legacy Database | |
| cas-canonical-smile | FC(F)(F)CC(F)(F)F | Legacy Database | |
| cas-inchi | InChI=1S/C3H2F6/c4-2(5,6)1-3(7,8)9/h1H2 | Legacy Database | |
| cas-inchi-key | InChIKey=NSGXIBWMJZWTPY-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 1,1,1,3,3,3-Hexafluoropropane | Legacy Database | |
| wikipedia-name | 1,1,1,3,3,3-Hexafluoropropane | Legacy Database | |
| Molar | Molar Refractivity | 16.727 | RDKit |
