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Molecule
4-Methoxy-3-(Trifluoromethyl)Benzaldehyde
CAS: 50823-87-5 · C9H7F3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50823-87-5
- Molecular Formula
- C9H7F3O2
- Molecular Mass
- 204.15 g/mol
Identifiers
CAS Registry Number
50823-87-5
SMILES
COc1ccc(C=O)cc1C(F)(F)F
InChI Key
UMZQFCFPWAFMRL-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F3O2/c1-14-8-3-2-6(5-13)4-7(8)9(10,11)12/h2-5H,1H3
Names and Synonyms
- 4-Methoxy-3-(Trifluoromethyl)Benzaldehyde Synonym
- Benzaldehyde, 4-methoxy-3-(trifluoromethyl)- Synonym
- 4-Methoxy-3-(trifluoromethyl)benzaldehyde Synonym
- 3-Trifluoromethyl-4-methoxybenzaldehyde Synonym
- 4-Methoxy-3-trifluoromethylbenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.15 g/mol | CAS Common Chemistry |
| 204.14699999999993 g/mol | RDKit | |
| 204.147 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(OC)C(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H7F3O2/c1-14-8-3-2-6(5-13)4-7(8)9(10,11)12/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UMZQFCFPWAFMRL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methoxy-3-(trifluoromethyl)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.5265000000000004 | RDKit |
| 2.5265 | RDKit | |
| 2.43 | chempirical lib | |
| Molar Refractivity | 43.383500000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 204.039814124 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.
External Resources
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MW = 204.15 g/mol. Edit any field — others recompute live.
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