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Molecule
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 Mass
- 94.04 g/mol
Identifiers
CAS Registry Number
661-54-1
SMILES
C#CC(F)(F)F
InChI Key
PRDFNJUWGIQQBW-UHFFFAOYSA-N
InChI
InChI=1S/C3HF3/c1-2-3(4,5)6/h1H
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 94.04 g/mol | CAS Common Chemistry |
| 94.03500000000001 g/mol | RDKit | |
| 94.035 g/mol | RDKit | |
| Boiling Point | -48 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C#C | CAS Common Chemistry |
| InChI | InChI=1S/C3HF3/c1-2-3(4,5)6/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=PRDFNJUWGIQQBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3,3-Trifluoropropyne | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 1.1819 | RDKit |
| Molar Refractivity | 14.888000000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 94.003034692 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.
External Resources
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MW = 94.04 g/mol. Edit any field — others recompute live.
