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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
Names and Synonyms:
3,3,3-Trifluoropropyne
1-Propyne, 3,3,3-trifluoro-
Propyne, 3,3,3-trifluoro-
3,3,3-Trifluoro-1-propyne
3,3,3-Trifluoropropyne
(Trifluoromethyl)acetylene
1,1,1-Trifluoropropyne
1,1,1-Trifluoro-2-propyne
Trifluoromethylethyne
TFP
Identifiers:
SMILES:
C#CC(F)(F)F
InChI:
InChI=1S/C3HF3/c1-2-3(4,5)6/h1H
Key Properties
Boiling Point
-48 °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 | 94.04 g/mol | CAS Common Chemistry |
| 94.03500000000001 g/mol | RDKit | |
| 94.003034692 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 | RDKit |
