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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
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
Nonane, 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluoro-
Nonane, 1-bromononadecafluoro-
1-Bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane
Perfluorononyl bromide
1-Bromoperfluorononane
Identifiers:
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:
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
Key Properties
Boiling Point
159 °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 | 548.96 g/mol | CAS Common Chemistry |
| 548.9649999999999 g/mol | RDKit | |
| 547.88799828 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 |
| Molar Refractivity | 54.55799999999999 | RDKit |
