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1-Chloro-1,1,2,2,3,3,4,4,4-Nonafluorobutane
CAS: 558-89-4 | C4ClF9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
558-89-4
Molecular Formula:
C4ClF9
Molecular Mass:
254.48 g/mol
Names and Synonyms:
1-Chloro-1,1,2,2,3,3,4,4,4-Nonafluorobutane
Butane, 1-chlorononafluoro-
1-Chloro-1,1,2,2,3,3,4,4,4-nonafluorobutane
Perfluorobutyl chloride
1-Chlorononafluorobutane
Butane, 1-chloro-1,1,2,2,3,3,4,4,4-nonafluoro-
Identifiers:
SMILES:
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChI:
InChI=1S/C4ClF9/c5-3(10,11)1(6,7)2(8,9)4(12,13)14
Key Properties
Boiling Point
30 °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 | 254.48 g/mol | CAS Common Chemistry |
| 254.47899999999998 g/mol | RDKit | |
| 253.95448166 g/mol | RDKit | |
| Boiling Point | 30 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C4ClF9/c5-3(10,11)1(6,7)2(8,9)4(12,13)14 | CAS Common Chemistry |
| InChI Key | InChIKey=GIUDNRMHWCAPGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-1,1,2,2,3,3,4,4,4-nonafluorobutane | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.6509 | RDKit |
| Molar Refractivity | 26.749000000000002 | RDKit |
