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Molecule
2-Chloro-1,1,3,3,3-Pentafluoropropene
CAS: 2804-50-4 · C3ClF5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2804-50-4
- Molecular Formula
- C3ClF5
- Molecular Mass
- 166.48 g/mol
Identifiers
CAS Registry Number
2804-50-4
SMILES
FC(F)=C(Cl)C(F)(F)F
InChI Key
YTCHAEAIYHLXBK-UHFFFAOYSA-N
InChI
InChI=1S/C3ClF5/c4-1(2(5)6)3(7,8)9
Names and Synonyms
- 2-Chloro-1,1,3,3,3-Pentafluoropropene Systematic Name
- 1-Propene, 2-chloro-1,1,3,3,3-pentafluoro- Synonym
- Propene, 2-chloropentafluoro- Synonym
- Propene, 2-chloro-1,1,3,3,3-pentafluoro- Synonym
- 2-Chloro-1,1,3,3,3-pentafluoro-1-propene Synonym
- 2-Chloropentafluoro-1-propene Synonym
- 2-Chloropentafluoropropene Synonym
- 2-Chloroperfluoropropene Synonym
- 2-Chloro-1,1,3,3,3-pentafluoropropene Synonym
- CFC 1215xc Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.48 g/mol | CAS Common Chemistry |
| 166.47599999999997 g/mol | RDKit | |
| 166.476 g/mol | RDKit | |
| 166.473 g/mol | chempirical lib | |
| Boiling Point | 6.8 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)=C(Cl)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C3ClF5/c4-1(2(5)6)3(7,8)9 | CAS Common Chemistry |
| InChI Key | InChIKey=YTCHAEAIYHLXBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -130 °C | CAS Common Chemistry |
| Name | 2-Chloro-1,1,3,3,3-pentafluoropropene | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.8956 | RDKit |
| 3.07 | chempirical lib | |
| Molar Refractivity | 21.150000000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 165.96086878 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 166.48 g/mol. Edit any field — others recompute live.
