Back to Search
3,3,3-Trifluoropropyne
CAS: 661-54-1 | C3HF3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
661-54-1
Molecular Formula:
C3HF3
Molecular Weight:
94.03500000000001 g/mol
Names and Synonyms:
3,3,3-Trifluoropropyne
Synonym
1-Propyne, 3,3,3-trifluoro-
Synonym
Propyne, 3,3,3-trifluoro-
Synonym
3,3,3-Trifluoro-1-propyne
Synonym
3,3,3-Trifluoropropyne
Synonym
(Trifluoromethyl)acetylene
Synonym
1,1,1-Trifluoropropyne
Synonym
1,1,1-Trifluoro-2-propyne
Synonym
Trifluoromethylethyne
Synonym
TFP
Synonym
Identifiers:
SMILES:
C#CC(F)(F)F
InChI:
InChI=1S/C3HF3/c1-2-3(4,5)6/h1H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 94.03500000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 94.003034692 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.1819 | RDKit |
| molecular_mass | 94.04 g/mol | Legacy Database |
| cas-boiling-point | -48 °C None | Legacy Database |
| cas-canonical-smile | FC(F)(F)C#C None | Legacy Database |
| cas-inchi | InChI=1S/C3HF3/c1-2-3(4,5)6/h1H None | Legacy Database |
| cas-inchi-key | InChIKey=PRDFNJUWGIQQBW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3,3,3-Trifluoropropyne None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 14.888000000000002 | RDKit |