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Molecule
1-Bromoperfluorohexane
CAS: 335-56-8 · C6BrF13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 335-56-8
- Molecular Formula
- C6BrF13
- Molecular Mass
- 398.94 g/mol
Identifiers
CAS Registry Number
335-56-8
SMILES
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br
InChI Key
JTYRBFORUCBNHJ-UHFFFAOYSA-N
InChI
InChI=1S/C6BrF13/c7-5(16,17)3(12,13)1(8,9)2(10,11)4(14,15)6(18,19)20
Names and Synonyms
- 1-Bromoperfluorohexane Synonym
- Hexane, 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro- Synonym
- 1-Bromoperfluorohexane Synonym
- n-Perfluorohexyl bromide Synonym
- 1-Bromotridecafluorohexane Synonym
- Tridecafluorohexyl bromide Synonym
- Hexane, 1-bromotridecafluoro- Synonym
- 1-Bromo-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane Synonym
- Perfluorohexylbromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 398.94 g/mol | CAS Common Chemistry |
| 398.94399999999996 g/mol | RDKit | |
| 398.944 g/mol | RDKit | |
| Boiling Point | 98 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br | CAS Common Chemistry |
| InChI | InChI=1S/C6BrF13/c7-5(16,17)3(12,13)1(8,9)2(10,11)4(14,15)6(18,19)20 | CAS Common Chemistry |
| InChI Key | InChIKey=JTYRBFORUCBNHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromoperfluorohexane | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.0776 | RDKit |
| Molar Refractivity | 39.717000000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 397.89757896000003 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 |
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200 ppm
180
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140
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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.
External Resources
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MW = 398.94 g/mol. Edit any field — others recompute live.
