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Molecule
1-Bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Nonadecafluorononane
CAS: 558-96-3 · C9BrF19
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 558-96-3
- Molecular Formula
- C9BrF19
- Molecular Mass
- 548.96 g/mol
Identifiers
CAS Registry Number
558-96-3
SMILES
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br
InChI Key
OWIAIPIQXHPUHV-UHFFFAOYSA-N
InChI
InChI=1S/C9BrF19/c10-8(25,26)6(21,22)4(17,18)2(13,14)1(11,12)3(15,16)5(19,20)7(23,24)9(27,28)29
Names and Synonyms
- 1-Bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Nonadecafluorononane Synonym
- Nonane, 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluoro- Synonym
- Nonane, 1-bromononadecafluoro- Synonym
- 1-Bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane Synonym
- Perfluorononyl bromide Synonym
- 1-Bromoperfluorononane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 548.96 g/mol | CAS Common Chemistry |
| 548.9649999999999 g/mol | RDKit | |
| 548.965 g/mol | RDKit | |
| Boiling Point | 159 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br | CAS Common Chemistry |
| InChI | InChI=1S/C9BrF19/c10-8(25,26)6(21,22)4(17,18)2(13,14)1(11,12)3(15,16)5(19,20)7(23,24)9(27,28)29 | CAS Common Chemistry |
| InChI Key | InChIKey=OWIAIPIQXHPUHV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.983500000000003 | RDKit |
| 6.9835 | RDKit | |
| Molar Refractivity | 54.55799999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 547.88799828 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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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 = 548.96 g/mol. Edit any field — others recompute live.
