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Molecule
3-(1,1,2,2-Tetrafluoroethoxy)Benzaldehyde
CAS: 35295-35-3 · C9H6F4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 35295-35-3
- Molecular Formula
- C9H6F4O2
- Molecular Mass
- 222.14 g/mol
Identifiers
CAS Registry Number
35295-35-3
SMILES
O=Cc1cccc(OC(F)(F)C(F)F)c1
InChI Key
LAFOZKQZOGJYKC-UHFFFAOYSA-N
InChI
InChI=1S/C9H6F4O2/c10-8(11)9(12,13)15-7-3-1-2-6(4-7)5-14/h1-5,8H
Names and Synonyms
- 3-(1,1,2,2-Tetrafluoroethoxy)Benzaldehyde Synonym
- Benzaldehyde, 3-(1,1,2,2-tetrafluoroethoxy)- Synonym
- 3-(1,1,2,2-Tetrafluoroethoxy)benzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.14 g/mol | CAS Common Chemistry |
| 222.13699999999994 g/mol | RDKit | |
| 222.137 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=CC=C(OC(F)(F)C(F)F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6F4O2/c10-8(11)9(12,13)15-7-3-1-2-6(4-7)5-14/h1-5,8H | CAS Common Chemistry |
| InChI Key | InChIKey=LAFOZKQZOGJYKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(1,1,2,2-Tetrafluoroethoxy)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.735800000000001 | RDKit |
| 2.7358 | RDKit | |
| 2.71 | chempirical lib | |
| Molar Refractivity | 43.40850000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 222.030392312 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 222.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6F4O2.
