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Molecule
2-Chloropentafluoro-1,3-Butadiene
CAS: 392-42-7 · C4ClF5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 392-42-7
- Molecular Formula
- C4ClF5
- Molecular Mass
- 178.49 g/mol
Identifiers
CAS Registry Number
392-42-7
SMILES
FC(F)=C(F)C(Cl)=C(F)F
InChI Key
ZQZMAJGEFXFVCR-UHFFFAOYSA-N
InChI
InChI=1S/C4ClF5/c5-1(3(7)8)2(6)4(9)10
Names and Synonyms
- 2-Chloropentafluoro-1,3-Butadiene Synonym
- 1,3-Butadiene, 2-chloro-1,1,3,4,4-pentafluoro- Synonym
- 1,3-Butadiene, 2-chloropentafluoro- Synonym
- 2-Chloro-1,1,3,4,4-pentafluoro-1,3-butadiene Synonym
- 2-Chloropentafluoro-1,3-butadiene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.49 g/mol | CAS Common Chemistry |
| 178.487 g/mol | RDKit | |
| 178.484 g/mol | chempirical lib | |
| Boiling Point | 37 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)=C(F)C(Cl)=C(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4ClF5/c5-1(3(7)8)2(6)4(9)10 | CAS Common Chemistry |
| InChI Key | InChIKey=ZQZMAJGEFXFVCR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloropentafluoro-1,3-butadiene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.4109 | RDKit |
| 3.1 | chempirical lib | |
| Molar Refractivity | 25.445 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 177.96086878 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 = 178.49 g/mol. Edit any field — others recompute live.
