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Molecule
1-[2-(Bromodifluoromethoxy)-1,1,2,2-Tetrafluoroethoxy]-1,1,2,2,3,3,4,4,4-Nonafluorobutane
CAS: 330562-46-4 · C7BrF15O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 330562-46-4
- Molecular Formula
- C7BrF15O2
- Molecular Mass
- 480.95 g/mol
Identifiers
CAS Registry Number
330562-46-4
SMILES
FC(F)(Br)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Key
AWVFMOQHHHUYSE-UHFFFAOYSA-N
InChI
InChI=1S/C7BrF15O2/c8-7(22,23)25-6(20,21)5(18,19)24-4(16,17)2(11,12)1(9,10)3(13,14)15
Names and Synonyms
- 1-[2-(Bromodifluoromethoxy)-1,1,2,2-Tetrafluoroethoxy]-1,1,2,2,3,3,4,4,4-Nonafluorobutane Systematic Name
- Butane, 1-[2-(bromodifluoromethoxy)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3,4,4,4-nonafluoro- Synonym
- 1-[2-(Bromodifluoromethoxy)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 480.95 g/mol | CAS Common Chemistry |
| 480.94899999999996 g/mol | RDKit | |
| 480.949 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)Br | CAS Common Chemistry |
| InChI | InChI=1S/C7BrF15O2/c8-7(22,23)25-6(20,21)5(18,19)24-4(16,17)2(11,12)1(9,10)3(13,14)15 | CAS Common Chemistry |
| InChI Key | InChIKey=AWVFMOQHHHUYSE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[2-(Bromodifluoromethoxy)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 5.576100000000002 | RDKit |
| 5.5761 | RDKit | |
| Molar Refractivity | 46.83399999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 479.88421464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 480.95 g/mol. Edit any field — others recompute live.
