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Molecule
1,4-Dibromo-1,1,2,2-Tetrafluorobutane
CAS: 18599-20-7 · C4H4Br2F4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18599-20-7
- Molecular Formula
- C4H4Br2F4
- Molecular Mass
- 287.88 g/mol
Identifiers
CAS Registry Number
18599-20-7
SMILES
FC(F)(Br)C(F)(F)CCBr
InChI Key
ASHCDEYFCNWSTR-UHFFFAOYSA-N
InChI
InChI=1S/C4H4Br2F4/c5-2-1-3(7,8)4(6,9)10/h1-2H2
Names and Synonyms
- 1,4-Dibromo-1,1,2,2-Tetrafluorobutane Systematic Name
- Butane, 1,4-dibromo-1,1,2,2-tetrafluoro- Synonym
- 1,4-Dibromo-1,1,2,2-tetrafluorobutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 287.88 g/mol | CAS Common Chemistry |
| 287.876 g/mol | RDKit | |
| Canonical SMILES | FC(F)(Br)C(F)(F)CCBr | CAS Common Chemistry |
| InChI | InChI=1S/C4H4Br2F4/c5-2-1-3(7,8)4(6,9)10/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ASHCDEYFCNWSTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Dibromo-1,1,2,2-tetrafluorobutane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.394400000000001 | RDKit |
| 3.3944 | RDKit | |
| Molar Refractivity | 37.232000000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 285.861587208 g/mol | RDKit |
| Boiling Point | 66.6 °C @ 61 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
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MW = 287.88 g/mol. Edit any field — others recompute live.
