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2-[4-(Trifluoromethoxy)Phenyl]Propanedial
CAS: 493036-48-9 | C10H7F3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
493036-48-9
Molecular Formula:
C10H7F3O3
Molecular Mass:
232.16 g/mol
Names and Synonyms:
2-[4-(Trifluoromethoxy)Phenyl]Propanedial
Propanedial, 2-[4-(trifluoromethoxy)phenyl]-
Propanedial, [4-(trifluoromethoxy)phenyl]-
2-[4-(Trifluoromethoxy)phenyl]propanedial
Identifiers:
SMILES:
O=CC(C=O)c1ccc(OC(F)(F)F)cc1
InChI:
InChI=1S/C10H7F3O3/c11-10(12,13)16-9-3-1-7(2-4-9)8(5-14)6-15/h1-6,8H
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 | 232.16 g/mol | CAS Common Chemistry |
| 232.15699999999995 g/mol | RDKit | |
| 232.034728744 g/mol | RDKit | |
| Canonical SMILES | O=CC(C=O)C1=CC=C(OC(F)(F)F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7F3O3/c11-10(12,13)16-9-3-1-7(2-4-9)8(5-14)6-15/h1-6,8H | CAS Common Chemistry |
| InChI Key | InChIKey=XPCIZTVZSLNGCF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[4-(Trifluoromethoxy)phenyl]propanedial | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 2.0666 | RDKit |
| Molar Refractivity | 47.99400000000002 | RDKit |
