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3,3,3-Trifluoropropene
CAS: 677-21-4 | C3H3F3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
677-21-4
Molecular Formula:
C3H3F3
Molecular Weight:
96.051 g/mol
Names and Synonyms:
3,3,3-Trifluoropropene
Synonym
1-Propene, 3,3,3-trifluoro-
Synonym
Propene, 3,3,3-trifluoro-
Synonym
3,3,3-Trifluoro-1-propene
Synonym
3,3,3-Trifluoropropylene
Synonym
1,1,1-Trifluoropropene
Synonym
3,3,3-Trifluoropropene
Synonym
(Trifluoromethyl)ethylene
Synonym
1,1,1-Trifluoro-2-propene
Synonym
R 1243
Synonym
(Trifluoromethyl)ethene
Synonym
HFC 1243zf
Synonym
HFO 1243zf
Synonym
R 1243zf
Synonym
(Perfluoromethyl)ethylene
Synonym
1243zf
Synonym
HFO 1343zf
Synonym
Identifiers:
SMILES:
C=CC(F)(F)F
InChI:
InChI=1S/C3H3F3/c1-2-3(4,5)6/h2H,1H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 96.05 g/mol | Legacy Database |
| density | 1.00 g/cm³ | Legacy Database |
| cas-boiling-point | -17 °C None | Legacy Database |
| cas-canonical-smile | FC(F)(F)C=C None | Legacy Database |
| cas-density | 0.9961 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C3H3F3/c1-2-3(4,5)6/h2H,1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=FDMFUZHCIRHGRG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3,3,3-Trifluoropropene None | Legacy Database |
| LogP | 1.7347 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.051 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 96.018684756 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 16.252000000000002 | RDKit |