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2,4,5-Trifluoro-3-Methoxybenzoic Acid
CAS: 112811-65-1 | C8H5F3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112811-65-1
Molecular Formula:
C8H5F3O3
Molecular Mass:
206.12 g/mol
Names and Synonyms:
2,4,5-Trifluoro-3-Methoxybenzoic Acid
Benzoic acid, 2,4,5-trifluoro-3-methoxy-
2,4,5-Trifluoro-3-methoxybenzoic acid
3-Methoxy-2,4,5-trifluorobenzoic acid
Identifiers:
SMILES:
COc1c(F)c(F)cc(C(=O)O)c1F
InChI:
InChI=1S/C8H5F3O3/c1-14-7-5(10)3(8(12)13)2-4(9)6(7)11/h2H,1H3,(H,12,13)
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 | 206.12 g/mol | CAS Common Chemistry |
| 206.11899999999997 g/mol | RDKit | |
| 206.01907868 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(F)=C(F)C(OC)=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3O3/c1-14-7-5(10)3(8(12)13)2-4(9)6(7)11/h2H,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=YVJHZWWMKFQKDC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4,5-Trifluoro-3-methoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 1.8107000000000002 | RDKit |
| Molar Refractivity | 39.8273 | RDKit |
