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Molecule
4-Bromo-3,3,4,4-Tetrafluoro-1-Butene
CAS: 18599-22-9 · C4H3BrF4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18599-22-9
- Molecular Formula
- C4H3BrF4
- Molecular Mass
- 206.96 g/mol
Identifiers
CAS Registry Number
18599-22-9
SMILES
C=CC(F)(F)C(F)(F)Br
InChI Key
GVCWGFZDSIWLMO-UHFFFAOYSA-N
InChI
InChI=1S/C4H3BrF4/c1-2-3(6,7)4(5,8)9/h2H,1H2
Names and Synonyms
- 4-Bromo-3,3,4,4-Tetrafluoro-1-Butene Systematic Name
- 1-Butene, 4-bromo-3,3,4,4-tetrafluoro- Synonym
- 4-Bromo-3,3,4,4-tetrafluoro-1-butene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.96 g/mol | CAS Common Chemistry |
| 206.964 g/mol | RDKit | |
| Density | 1.54 g/cm³ | CAS Common Chemistry |
| 1.537 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 42 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(Br)C(F)(F)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C4H3BrF4/c1-2-3(6,7)4(5,8)9/h2H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GVCWGFZDSIWLMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-3,3,4,4-tetrafluoro-1-butene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.7954000000000008 | RDKit |
| 2.7954 | RDKit | |
| Molar Refractivity | 29.017999999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 205.935425076 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 206.96 g/mol; density = 1.540 g/mL. Edit any field — others recompute live.
