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Molecule
1-Bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoroheptane
CAS: 375-88-2 · C7BrF15
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 375-88-2
- Molecular Formula
- C7BrF15
- Molecular Mass
- 448.95 g/mol
Identifiers
CAS Registry Number
375-88-2
SMILES
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br
InChI Key
VPQQZKWYZYVTMU-UHFFFAOYSA-N
InChI
InChI=1S/C7BrF15/c8-6(19,20)4(15,16)2(11,12)1(9,10)3(13,14)5(17,18)7(21,22)23
Names and Synonyms
- 1-Bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoroheptane Systematic Name
- Heptane, 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro- Synonym
- Heptane, 1-bromopentadecafluoro- Synonym
- 1-Bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane Synonym
- Pentadecafluoro-1-bromoheptane Synonym
- 1-Bromopentadecafluoroheptane Synonym
- Perfluoroheptyl bromide Synonym
- 1-Bromoperfluoroheptane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 448.95 g/mol | CAS Common Chemistry |
| 448.95099999999996 g/mol | RDKit | |
| 448.951 g/mol | RDKit | |
| Boiling Point | 118 °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)Br | CAS Common Chemistry |
| InChI | InChI=1S/C7BrF15/c8-6(19,20)4(15,16)2(11,12)1(9,10)3(13,14)5(17,18)7(21,22)23 | CAS Common Chemistry |
| InChI Key | InChIKey=VPQQZKWYZYVTMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.712900000000001 | RDKit |
| 5.7129 | RDKit | |
| Molar Refractivity | 44.664 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 447.89438540000003 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
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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 = 448.95 g/mol. Edit any field — others recompute live.
