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Molecule
Cheminox FAAC 4
CAS: 52591-27-2 · C9H7F9O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52591-27-2
- Molecular Formula
- C9H7F9O2
- Molecular Mass
- 318.13 g/mol
Identifiers
CAS Registry Number
52591-27-2
SMILES
C=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Key
GYUPEJSTJSFVRR-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F9O2/c1-2-5(19)20-4-3-6(10,11)7(12,13)8(14,15)9(16,17)18/h2H,1,3-4H2
Names and Synonyms
- Cheminox FAAC 4 Synonym
- 3,3,4,4,5,5,6,6,6-Nonafluorohexyl 2-Propenoate Synonym
- 2-Propenoic acid, 3,3,4,4,5,5,6,6,6-nonafluorohexyl ester Synonym
- 3,3,4,4,5,5,6,6,6-Nonafluorohexyl 2-propenoate Synonym
- R 1420 Synonym
- 1H,1H,2H,2H-Nonafluorohexyl acrylate Synonym
- 3,3,4,4,5,5,6,6,6-Nonafluorohexyl acrylate Synonym
- FAAC 4 Synonym
- 2-(Perfluorobutyl)ethyl acrylate Synonym
- Perfluorobutylethyl acrylate Synonym
- 1H,1H,2H,2H-Perfluorohexyl acrylate Synonym
- 3,3,4,4,5,5,6,6,6-Nonylfluorohexyl acrylate Synonym
- 3,3,4,4,5,5,6,6,6-Nonafluorohexyl prop-2-enoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| InChI Key | InChIKey=GYUPEJSTJSFVRR-UHFFFAOYSA-N | CAS Common Chemistry |
| Molecular Mass | 318.13 g/mol | CAS Common Chemistry |
| 318.13499999999993 g/mol | RDKit | |
| 318.135 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C9H7F9O2/c1-2-5(19)20-4-3-6(10,11)7(12,13)8(14,15)9(16,17)18/h2H,1,3-4H2 | CAS Common Chemistry |
| Name | 3,3,4,4,5,5,6,6,6-Nonafluorohexyl 2-propenoate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.573900000000001 | RDKit |
| 3.5739 | RDKit | |
| Molar Refractivity | 46.669000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 318.03023344400003 g/mol | RDKit |
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.
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MW = 318.13 g/mol. Edit any field — others recompute live.
