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Molecule
Hexafluoro-2-Butyne
CAS: 692-50-2 · C4F6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 692-50-2
- Molecular Formula
- C4F6
- Molecular Mass
- 162.03 g/mol
Identifiers
CAS Registry Number
692-50-2
SMILES
FC(F)(F)C#CC(F)(F)F
InChI Key
WBCLXFIDEDJGCC-UHFFFAOYSA-N
InChI
InChI=1S/C4F6/c5-3(6,7)1-2-4(8,9)10
Names and Synonyms
- Hexafluoro-2-Butyne Common Name
- 2-Butyne, 1,1,1,4,4,4-hexafluoro- Synonym
- 2-Butyne, hexafluoro- Synonym
- 1,1,1,4,4,4-Hexafluoro-2-butyne Synonym
- Hexafluoro-2-butyne Synonym
- Perfluoro-2-butyne Synonym
- Bis(trifluoromethyl)acetylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.03 g/mol | CAS Common Chemistry |
| 162.03199999999998 g/mol | RDKit | |
| 162.032 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hexafluoro-2-butyne | CAS Common Chemistry |
| Boiling Point | -24.6 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C#CC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4F6/c5-3(6,7)1-2-4(8,9)10 | CAS Common Chemistry |
| InChI Key | InChIKey=WBCLXFIDEDJGCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -117.4 °C | CAS Common Chemistry |
| Name | Hexafluoro-2-butyne | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.1144 | RDKit |
| Molar Refractivity | 19.886 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 161.99041932 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 = 162.03 g/mol. Edit any field — others recompute live.
