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Molecule
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
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Basic Information
- CAS Registry Number
- 330562-47-5
- Molecular Formula
- C9BrF19O3
- Molecular Mass
- 596.96 g/mol
Identifiers
CAS Registry Number
330562-47-5
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 Key
IKLGPUSJUIHNMO-UHFFFAOYSA-N
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
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 Systematic Name
- 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- Synonym
- 1-[2-[2-(Bromodifluoromethoxy)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane Synonym
- Perfluoro-2,5,8-trioxadodecyl bromide Synonym
- 1-Bromo-perfluoro-2,5,8-trioxadodecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 596.96 g/mol | CAS Common Chemistry |
| 596.9620000000001 g/mol | RDKit | |
| 596.962 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 |
| 6.7783 | RDKit | |
| Molar Refractivity | 57.81299999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 595.8727421399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 596.96 g/mol. Edit any field — others recompute live.
