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4-Amino-3-(Trifluoromethoxy)Benzoic Acid
CAS: 175278-22-5 | C8H6F3NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175278-22-5
Molecular Formula:
C8H6F3NO3
Molecular Mass:
221.13 g/mol
Names and Synonyms:
4-Amino-3-(Trifluoromethoxy)Benzoic Acid
Benzoic acid, 4-amino-3-(trifluoromethoxy)-
4-Amino-3-(trifluoromethoxy)benzoic acid
4-Amino-3-trifluoromethoxybenzoic acid
Identifiers:
SMILES:
Nc1ccc(C(=O)O)cc1OC(F)(F)F
InChI:
InChI=1S/C8H6F3NO3/c9-8(10,11)15-6-3-4(7(13)14)1-2-5(6)12/h1-3H,12H2,(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 | 221.13 g/mol | CAS Common Chemistry |
| 221.13399999999996 g/mol | RDKit | |
| 221.029977712 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(N)C(OC(F)(F)F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F3NO3/c9-8(10,11)15-6-3-4(7(13)14)1-2-5(6)12/h1-3H,12H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=IXJFWBNYFTWBOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-3-(trifluoromethoxy)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.55000000000001 Ų | RDKit |
| LogP | 1.8656000000000001 | RDKit |
| Molar Refractivity | 44.49669999999999 | RDKit |
