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Molecule
2,2,3,3,4,4,4-Heptafluorobutyl 2-Propenoate
CAS: 424-64-6 · C7H5F7O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 424-64-6
- Molecular Formula
- C7H5F7O2
- Molecular Mass
- 254.10 g/mol
Identifiers
CAS Registry Number
424-64-6
SMILES
C=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChI Key
PLXOUIVCSUBZIX-UHFFFAOYSA-N
InChI
InChI=1S/C7H5F7O2/c1-2-4(15)16-3-5(8,9)6(10,11)7(12,13)14/h2H,1,3H2
Names and Synonyms
- 2,2,3,3,4,4,4-Heptafluorobutyl 2-Propenoate Synonym
- 2-Propenoic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester Synonym
- Acrylic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester Synonym
- 1-Butanol, 2,2,3,3,4,4,4-heptafluoro-, acrylate Synonym
- 2,2,3,3,4,4,4-Heptafluorobutyl 2-propenoate Synonym
- 1,1-Dihydroheptafluorobutyl acrylate Synonym
- 1,1-Dihydroperfluorobutyl acrylate Synonym
- 1H,1H-Heptafluorobutyl acrylate Synonym
- BF 1 (ester) Synonym
- α,α-Dihydroperfluorobutyl acrylate Synonym
- BF 1 Synonym
- 2,2,3,3,4,4,4-Heptafluorobutyl acrylate Synonym
- 2,2,3,3,4,4,4-Heptafluorobutyl prop-2-enoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.10 g/mol | CAS Common Chemistry |
| 254.10099999999994 g/mol | RDKit | |
| 254.101 g/mol | RDKit | |
| Density | 1.46 g/cm³ | CAS Common Chemistry |
| 1.455 g/cm3 @ 20 °C | 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 |
| 2.5485 | RDKit | |
| Molar Refractivity | 37.10500000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 254.01777694 g/mol | RDKit |
| Boiling Point | 43 °C @ 40 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 254.10 g/mol; density = 1.460 g/mL. Edit any field — others recompute live.
