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3-(Trifluoromethoxy)Benzoic Acid
CAS: 1014-81-9 | C8H5F3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1014-81-9
Molecular Formula:
C8H5F3O3
Molecular Mass:
206.12 g/mol
Names and Synonyms:
3-(Trifluoromethoxy)Benzoic Acid
Benzoic acid, 3-(trifluoromethoxy)-
m-Anisic acid, α,α,α-trifluoro-
3-(Trifluoromethoxy)benzoic acid
Identifiers:
SMILES:
O=C(O)c1cccc(OC(F)(F)F)c1
InChI:
InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
Key Properties
Melting Point
91-92 °C
CAS Common Chemistry
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 |
| 206.11899999999994 g/mol | RDKit | |
| 206.01907868 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=C(OC(F)(F)F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=OKPFIWIMBJNFSE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91-92 °C | CAS Common Chemistry |
| Name | 3-(Trifluoromethoxy)benzoic 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 | 2.2834000000000003 | RDKit |
| Molar Refractivity | 40.084300000000006 | RDKit |
