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2-Amino-4-(Trifluoromethyl)Benzoic Acid
CAS: 402-13-1 | C8H6F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
402-13-1
Molecular Formula:
C8H6F3NO2
Molecular Mass:
205.13 g/mol
Names and Synonyms:
2-Amino-4-(Trifluoromethyl)Benzoic Acid
Benzoic acid, 2-amino-4-(trifluoromethyl)-
p-Toluic acid, 2-amino-α,α,α-trifluoro-
2-Amino-4-(trifluoromethyl)benzoic acid
4-Trifluoromethylanthranilic acid
Identifiers:
SMILES:
Nc1cc(C(F)(F)F)ccc1C(=O)O
InChI:
InChI=1S/C8H6F3NO2/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3H,12H2,(H,13,14)
Key Properties
Melting Point
172-174 °C @ Solvent: Benzene
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 205.13 g/mol | CAS Common Chemistry |
| 205.13500000000002 g/mol | RDKit | |
| 205.035063092 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1N)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F3NO2/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3H,12H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=NQTLZJODEOHALT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172-174 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 2-Amino-4-(trifluoromethyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 1.9858 | RDKit |
| Molar Refractivity | 42.81570000000001 | RDKit |
