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2-Chloro-1,1,3,3,3-Pentafluoropropene
CAS: 2804-50-4 | C3ClF5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2804-50-4
Molecular Formula:
C3ClF5
Molecular Mass:
166.48 g/mol
Names and Synonyms:
2-Chloro-1,1,3,3,3-Pentafluoropropene
1-Propene, 2-chloro-1,1,3,3,3-pentafluoro-
Propene, 2-chloropentafluoro-
Propene, 2-chloro-1,1,3,3,3-pentafluoro-
2-Chloro-1,1,3,3,3-pentafluoro-1-propene
2-Chloropentafluoro-1-propene
2-Chloropentafluoropropene
2-Chloroperfluoropropene
2-Chloro-1,1,3,3,3-pentafluoropropene
CFC 1215xc
Identifiers:
SMILES:
FC(F)=C(Cl)C(F)(F)F
InChI:
InChI=1S/C3ClF5/c4-1(2(5)6)3(7,8)9
Key Properties
Boiling Point
6.8 °C
CAS Common Chemistry
Melting Point
-130 °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 | 166.48 g/mol | CAS Common Chemistry |
| 166.47599999999997 g/mol | RDKit | |
| 165.96086878 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 21.150000000000002 | RDKit |
