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2,2,3-Trichloro-1,1,1,3,4,4,4-Heptafluorobutane
CAS: 335-44-4 | C4Cl3F7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
335-44-4
Molecular Formula:
C4Cl3F7
Molecular Mass:
287.39 g/mol
Names and Synonyms:
2,2,3-Trichloro-1,1,1,3,4,4,4-Heptafluorobutane
Butane, 2,2,3-trichloro-1,1,1,3,4,4,4-heptafluoro-
Butane, 2,2,3-trichloroheptafluoro-
2,2,3-Trichloro-1,1,1,3,4,4,4-heptafluorobutane
2,2,3-Trichloroheptafluorobutane
NSC 163328
Heptafluoro-2,3,3-trichlorobutane
Identifiers:
SMILES:
FC(F)(F)C(F)(Cl)C(Cl)(Cl)C(F)(F)F
InChI:
InChI=1S/C4Cl3F7/c5-1(6,3(9,10)11)2(7,8)4(12,13)14
Key Properties
Boiling Point
98 °C
CAS Common Chemistry
Melting Point
4 °C
CAS Common Chemistry
Density
1.75 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 | 287.39 g/mol | CAS Common Chemistry |
| 287.389 g/mol | RDKit | |
| 285.89538058 g/mol | RDKit | |
| Density | 1.75 g/cm³ | CAS Common Chemistry |
| 1.7484 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 98 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(Cl)C(Cl)(Cl)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4Cl3F7/c5-1(6,3(9,10)11)2(7,8)4(12,13)14 | CAS Common Chemistry |
| InChI Key | InChIKey=ZPGMWBFCBUKITA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 4 °C | CAS Common Chemistry |
| Name | 2,2,3-Trichloro-1,1,1,3,4,4,4-heptafluorobutane | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 4.1895 | RDKit |
| Molar Refractivity | 36.239 | RDKit |
