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4-Bromo-1,1,2-Trifluoro-1-Butene
CAS: 10493-44-4 | C4H4BrF3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10493-44-4
Molecular Formula:
C4H4BrF3
Molecular Mass:
188.97 g/mol
Names and Synonyms:
4-Bromo-1,1,2-Trifluoro-1-Butene
1-Butene, 4-bromo-1,1,2-trifluoro-
4-Bromo-1,1,2-trifluoro-1-butene
3,4,4-Trifluoro-1-bromo-3-butene
1-Bromo-3,4,4-trifluoro-3-butene
4-Bromo-1,1,2-trifluorobutene-1
4-Bromo-1,1,2-trifluorobutene
3,4,4-Trifluoro-3-butenyl bromide
4-Di-1,1,2-trifluoro-1-butene
Identifiers:
SMILES:
FC(F)=C(F)CCBr
InChI:
InChI=1S/C4H4BrF3/c5-2-1-3(6)4(7)8/h1-2H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.97 g/mol | CAS Common Chemistry |
| 188.974 g/mol | RDKit | |
| 187.944846888 g/mol | RDKit | |
| Canonical SMILES | FC(F)=C(F)CCBr | CAS Common Chemistry |
| InChI | InChI=1S/C4H4BrF3/c5-2-1-3(6)4(7)8/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GQCQMFYIFUDARF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-1,1,2-trifluoro-1-butene | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.849000000000001 | RDKit |
| Molar Refractivity | 28.760999999999996 | RDKit |
