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Molecule
3-[3-(Trifluoromethyl)Phenoxy]Benzaldehyde
CAS: 78725-46-9 · C14H9F3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78725-46-9
- Molecular Formula
- C14H9F3O2
- Molecular Mass
- 266.22 g/mol
Identifiers
CAS Registry Number
78725-46-9
SMILES
O=Cc1cccc(Oc2cccc(C(F)(F)F)c2)c1
InChI Key
RPORRWJOHNQOHN-UHFFFAOYSA-N
InChI
InChI=1S/C14H9F3O2/c15-14(16,17)11-4-2-6-13(8-11)19-12-5-1-3-10(7-12)9-18/h1-9H
Names and Synonyms
- 3-[3-(Trifluoromethyl)Phenoxy]Benzaldehyde Systematic Name
- Benzaldehyde, 3-[3-(trifluoromethyl)phenoxy]- Synonym
- 3-[3-(Trifluoromethyl)phenoxy]benzaldehyde Synonym
- 3-[(3-Trifluoromethylphenyl)oxy]benzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.22 g/mol | CAS Common Chemistry |
| 266.21799999999996 g/mol | RDKit | |
| 266.218 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=CC=C(OC2=CC=CC(=C2)C(F)(F)F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H9F3O2/c15-14(16,17)11-4-2-6-13(8-11)19-12-5-1-3-10(7-12)9-18/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=RPORRWJOHNQOHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-[3-(Trifluoromethyl)phenoxy]benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.310200000000002 | RDKit |
| 4.3102 | RDKit | |
| Molar Refractivity | 63.34750000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 266.05546418800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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.
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MW = 266.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H9F3O2.
