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Molecule
2-Chloro-1,1,1,4,4,4-Hexafluoro-2-Butene
CAS: 400-44-2 · C4HClF6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 400-44-2
- Molecular Formula
- C4HClF6
- Molecular Mass
- 198.49 g/mol
Identifiers
CAS Registry Number
400-44-2
SMILES
FC(F)(F)C=C(Cl)C(F)(F)F
InChI Key
JRENXZBKMHPULY-UHFFFAOYSA-N
InChI
InChI=1S/C4HClF6/c5-2(4(9,10)11)1-3(6,7)8/h1H
Names and Synonyms
- 2-Chloro-1,1,1,4,4,4-Hexafluoro-2-Butene Synonym
- 2-Butene, 2-chloro-1,1,1,4,4,4-hexafluoro- Synonym
- CFC 1326 Synonym
- HCFO 1326mxz Synonym
- HCFO-1326 Synonym
- FC-1326mxz Synonym
- 2-Chloro-1,1,1,4,4,4-hexafluoro-2-butene Synonym
- R 1326mxz Synonym
- 1,1,1,4,4,4-Hexafluoro-2-chlorobutene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.49 g/mol | CAS Common Chemistry |
| 198.49299999999997 g/mol | RDKit | |
| 198.493 g/mol | RDKit | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.487 g/cm3 @ 17 °C | CAS Common Chemistry | |
| Boiling Point | 33.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C=C(Cl)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4HClF6/c5-2(4(9,10)11)1-3(6,7)8/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=JRENXZBKMHPULY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-1,1,1,4,4,4-hexafluoro-2-butene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.2337 | RDKit |
| Molar Refractivity | 26.046 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 197.967097032 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
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 = 198.49 g/mol; density = 1.490 g/mL. Edit any field — others recompute live.
