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Molecule
2-Methoxy-5-(Trifluoromethoxy)Benzaldehyde
CAS: 145742-65-0 · C9H7F3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 145742-65-0
- Molecular Formula
- C9H7F3O3
- Molecular Mass
- 220.15 g/mol
Identifiers
CAS Registry Number
145742-65-0
SMILES
COc1ccc(OC(F)(F)F)cc1C=O
InChI Key
ATRDCTRZAJKDPL-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F3O3/c1-14-8-3-2-7(4-6(8)5-13)15-9(10,11)12/h2-5H,1H3
Names and Synonyms
- 2-Methoxy-5-(Trifluoromethoxy)Benzaldehyde Systematic Name
- Benzaldehyde, 2-methoxy-5-(trifluoromethoxy)- Synonym
- 2-Methoxy-5-(trifluoromethoxy)benzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.15 g/mol | CAS Common Chemistry |
| 220.14599999999996 g/mol | RDKit | |
| 220.146 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC(OC(F)(F)F)=CC=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H7F3O3/c1-14-8-3-2-7(4-6(8)5-13)15-9(10,11)12/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ATRDCTRZAJKDPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methoxy-5-(trifluoromethoxy)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.4063000000000008 | RDKit |
| 2.4063 | RDKit | |
| Molar Refractivity | 45.06450000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 220.034728744 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 220.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7F3O3.
