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2,2,3,3,4,4,4-Heptafluorobutyl 2-Propenoate
CAS: 424-64-6 | C7H5F7O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
424-64-6
Molecular Formula:
C7H5F7O2
Molecular Mass:
254.10 g/mol
Names and Synonyms:
2,2,3,3,4,4,4-Heptafluorobutyl 2-Propenoate
2-Propenoic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester
Acrylic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester
1-Butanol, 2,2,3,3,4,4,4-heptafluoro-, acrylate
2,2,3,3,4,4,4-Heptafluorobutyl 2-propenoate
1,1-Dihydroheptafluorobutyl acrylate
1,1-Dihydroperfluorobutyl acrylate
1H,1H-Heptafluorobutyl acrylate
BF 1 (ester)
α,α-Dihydroperfluorobutyl acrylate
BF 1
2,2,3,3,4,4,4-Heptafluorobutyl acrylate
2,2,3,3,4,4,4-Heptafluorobutyl prop-2-enoate
Identifiers:
SMILES:
C=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C7H5F7O2/c1-2-4(15)16-3-5(8,9)6(10,11)7(12,13)14/h2H,1,3H2
Key Properties
Boiling Point
43 °C @ Press: 40 Torr
CAS Common Chemistry
Density
1.46 g/cm³
CAS Common Chemistry
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 | 254.10 g/mol | CAS Common Chemistry |
| 254.10099999999994 g/mol | RDKit | |
| 254.01777694 g/mol | RDKit | |
| Density | 1.46 g/cm³ | CAS Common Chemistry |
| 1.455 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 43 °C @ Press: 40 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(F)(F)C(F)(F)C(F)(F)F)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C7H5F7O2/c1-2-4(15)16-3-5(8,9)6(10,11)7(12,13)14/h2H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PLXOUIVCSUBZIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,3,3,4,4,4-Heptafluorobutyl 2-propenoate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.5485000000000007 | RDKit |
| Molar Refractivity | 37.10500000000001 | RDKit |
