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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
Names and Synonyms:
2-Chloro-1,1,1,4,4,4-Hexafluoro-2-Butene
2-Butene, 2-chloro-1,1,1,4,4,4-hexafluoro-
CFC 1326
HCFO 1326mxz
HCFO-1326
FC-1326mxz
2-Chloro-1,1,1,4,4,4-hexafluoro-2-butene
R 1326mxz
1,1,1,4,4,4-Hexafluoro-2-chlorobutene
Identifiers:
SMILES:
FC(F)(F)C=C(Cl)C(F)(F)F
InChI:
InChI=1S/C4HClF6/c5-2(4(9,10)11)1-3(6,7)8/h1H
Key Properties
Boiling Point
33.5 °C
CAS Common Chemistry
Density
1.49 g/cm³
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 | 198.49 g/mol | CAS Common Chemistry |
| 198.49299999999997 g/mol | RDKit | |
| 197.967097032 g/mol | RDKit | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.487 g/cm3 @ Temp: 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 | RDKit |
