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3-(Trifluoromethyl)Benzenepropanal
CAS: 21172-41-8 | C10H9F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21172-41-8
Molecular Formula:
C10H9F3O
Molecular Mass:
202.17 g/mol
Names and Synonyms:
3-(Trifluoromethyl)Benzenepropanal
Benzenepropanal, 3-(trifluoromethyl)-
Hydrocinnamaldehyde, m-(trifluoromethyl)-
3-(Trifluoromethyl)benzenepropanal
3-(3-Trifluoromethylphenyl)propionaldehyde
3-[3-(Trifluoromethyl)phenyl]propanal
Identifiers:
SMILES:
O=CCCc1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C10H9F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5-7H,2,4H2
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 | 202.17 g/mol | CAS Common Chemistry |
| 202.17499999999995 g/mol | RDKit | |
| 202.060549568 g/mol | RDKit | |
| Canonical SMILES | O=CCCC1=CC=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H9F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5-7H,2,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=APCCHYPQHODSBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Trifluoromethyl)benzenepropanal | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.836900000000001 | RDKit |
| Molar Refractivity | 45.82900000000002 | RDKit |
