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1,1,1-Trifluoro-2-Butene
CAS: 406-39-3 | C4H5F3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
406-39-3
Molecular Formula:
C4H5F3
Molecular Weight:
110.07800000000002 g/mol
Names and Synonyms:
1,1,1-Trifluoro-2-Butene
1,1,1-Trifluoro-2-butene
2-Butene, 1,1,1-trifluoro-
Identifiers:
SMILES:
CC=CC(F)(F)F
InChI:
InChI=1S/C4H5F3/c1-2-3-4(5,6)7/h2-3H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 110.07800000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 110.03433482 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.1247999999999996 | RDKit |
| molecular_mass | 110.08 g/mol | Legacy Database |
| cas-boiling-point | 20 °C None | Legacy Database |
| cas-canonical-smile | FC(F)(F)C=CC None | Legacy Database |
| cas-inchi | InChI=1S/C4H5F3/c1-2-3-4(5,6)7/h2-3H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ICTYZHTZZOUENE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,1,1-Trifluoro-2-butene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.868999999999996 | RDKit |
