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3-Methoxy-5-(Trifluoromethyl)Benzoic Acid
CAS: 53985-48-1 | C9H7F3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53985-48-1
Molecular Formula:
C9H7F3O3
Molecular Mass:
220.15 g/mol
Names and Synonyms:
3-Methoxy-5-(Trifluoromethyl)Benzoic Acid
Benzoic acid, 3-methoxy-5-(trifluoromethyl)-
3-Methoxy-5-(trifluoromethyl)benzoic acid
3-Methoxy-5-trifluoromethylbenzoic acid
Identifiers:
SMILES:
COc1cc(C(=O)O)cc(C(F)(F)F)c1
InChI:
InChI=1S/C9H7F3O3/c1-15-7-3-5(8(13)14)2-6(4-7)9(10,11)12/h2-4H,1H3,(H,13,14)
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 | 220.15 g/mol | CAS Common Chemistry |
| 220.14599999999996 g/mol | RDKit | |
| 220.034728744 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(OC)=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H7F3O3/c1-15-7-3-5(8(13)14)2-6(4-7)9(10,11)12/h2-4H,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=VAQSHRZOMRFBCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methoxy-5-(trifluoromethyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.4122000000000003 | RDKit |
| Molar Refractivity | 44.95530000000001 | RDKit |
