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Molecule
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
Identifiers
CAS Registry Number
10493-44-4
SMILES
FC(F)=C(F)CCBr
InChI Key
GQCQMFYIFUDARF-UHFFFAOYSA-N
InChI
InChI=1S/C4H4BrF3/c5-2-1-3(6)4(7)8/h1-2H2
Names and Synonyms
- 4-Bromo-1,1,2-Trifluoro-1-Butene Systematic Name
- 1-Butene, 4-bromo-1,1,2-trifluoro- Synonym
- 4-Bromo-1,1,2-trifluoro-1-butene Synonym
- 3,4,4-Trifluoro-1-bromo-3-butene Synonym
- 1-Bromo-3,4,4-trifluoro-3-butene Synonym
- 4-Bromo-1,1,2-trifluorobutene-1 Synonym
- 4-Bromo-1,1,2-trifluorobutene Synonym
- 3,4,4-Trifluoro-3-butenyl bromide Synonym
- 4-Di-1,1,2-trifluoro-1-butene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.97 g/mol | CAS Common Chemistry |
| 188.974 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 |
| 2.849 | RDKit | |
| 3.07 | chempirical lib | |
| Molar Refractivity | 28.760999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 187.944846888 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 188.97 g/mol. Edit any field — others recompute live.
