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1-[2-[2-(Bromodifluoromethoxy)-1,1,2,2-Tetrafluoroethoxy]-1,1,2,2-Tetrafluoroethoxy]-1,1,2,2,3,3,4,4,4-Nonafluorobutane
CAS: 330562-47-5 | C9BrF19O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
330562-47-5
Molecular Formula:
C9BrF19O3
Molecular Mass:
596.96 g/mol
Names and Synonyms:
1-[2-[2-(Bromodifluoromethoxy)-1,1,2,2-Tetrafluoroethoxy]-1,1,2,2-Tetrafluoroethoxy]-1,1,2,2,3,3,4,4,4-Nonafluorobutane
Butane, 1-[2-[2-(bromodifluoromethoxy)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3,4,4,4-nonafluoro-
1-[2-[2-(Bromodifluoromethoxy)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane
Perfluoro-2,5,8-trioxadodecyl bromide
1-Bromo-perfluoro-2,5,8-trioxadodecane
Identifiers:
SMILES:
FC(F)(Br)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C9BrF19O3/c10-9(28,29)32-8(26,27)7(24,25)31-6(22,23)5(20,21)30-4(18,19)2(13,14)1(11,12)3(15,16)17
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 | 596.96 g/mol | CAS Common Chemistry |
| 596.9620000000001 g/mol | RDKit | |
| 595.8727421399999 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)Br | CAS Common Chemistry |
| InChI | InChI=1S/C9BrF19O3/c10-9(28,29)32-8(26,27)7(24,25)31-6(22,23)5(20,21)30-4(18,19)2(13,14)1(11,12)3(15,16)17 | CAS Common Chemistry |
| InChI Key | InChIKey=IKLGPUSJUIHNMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[2-[2-(Bromodifluoromethoxy)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 6.778300000000003 | RDKit |
| Molar Refractivity | 57.81299999999998 | RDKit |
