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Molecule
2-Bromo-1,1,1,2,3,3,3-Heptafluoropropane
CAS: 422-77-5 · C3BrF7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 422-77-5
- Molecular Formula
- C3BrF7
- Molecular Mass
- 248.92 g/mol
Identifiers
CAS Registry Number
422-77-5
SMILES
FC(F)(F)C(F)(Br)C(F)(F)F
InChI Key
SULCAUVYSILBCB-UHFFFAOYSA-N
InChI
InChI=1S/C3BrF7/c4-1(5,2(6,7)8)3(9,10)11
Names and Synonyms
- 2-Bromo-1,1,1,2,3,3,3-Heptafluoropropane Systematic Name
- Propane, 2-bromo-1,1,1,2,3,3,3-heptafluoro- Synonym
- Propane, 2-bromoheptafluoro- Synonym
- 2-Bromo-1,1,1,2,3,3,3-heptafluoropropane Synonym
- Perfluoroisopropyl bromide Synonym
- Heptafluoroisopropyl bromide Synonym
- 2-Bromoheptafluoropropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.92 g/mol | CAS Common Chemistry |
| 248.92299999999997 g/mol | RDKit | |
| 248.923 g/mol | RDKit | |
| Boiling Point | 15-16 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(Br)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C3BrF7/c4-1(5,2(6,7)8)3(9,10)11 | CAS Common Chemistry |
| InChI Key | InChIKey=SULCAUVYSILBCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-1,1,1,2,3,3,3-heptafluoropropane | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.1717 | RDKit |
| Molar Refractivity | 24.876 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 247.90715964 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 248.92 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3BrF7.
