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4-Amino-3-(Trifluoromethyl)Benzoic Acid
CAS: 400-76-0 | C8H6F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
400-76-0
Molecular Formula:
C8H6F3NO2
Molecular Mass:
205.13 g/mol
Names and Synonyms:
4-Amino-3-(Trifluoromethyl)Benzoic Acid
Benzoic acid, 4-amino-3-(trifluoromethyl)-
m-Toluic acid, 4-amino-α,α,α-trifluoro-
4-Amino-3-(trifluoromethyl)benzoic acid
4-Amino-5-trifluoromethylbenzoic acid
Identifiers:
SMILES:
Nc1ccc(C(=O)O)cc1C(F)(F)F
InChI:
InChI=1S/C8H6F3NO2/c9-8(10,11)5-3-4(7(13)14)1-2-6(5)12/h1-3H,12H2,(H,13,14)
Key Properties
Melting Point
206-207 °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 | 205.13 g/mol | CAS Common Chemistry |
| 205.13499999999996 g/mol | RDKit | |
| 205.035063092 g/mol | RDKit | |
| 205.135 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(N)C(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F3NO2/c9-8(10,11)5-3-4(7(13)14)1-2-6(5)12/h1-3H,12H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=NPPPORJZPNJXNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206-207 °C | CAS Common Chemistry |
| Name | 4-Amino-3-(trifluoromethyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 3 | chempirical lib | |
| Hydrogen Bond Donors | 2 | RDKit |
| 3 | chempirical lib | |
| Rotatable Bonds | 1 | RDKit |
| 2 | chempirical lib | |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.9858000000000002 | RDKit |
| 1.9858 | RDKit | |
| 1.68 | chempirical lib | |
| Molar Refractivity | 42.81569999999999 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib |
Related Molecules
Other compounds with formula C8H6F3NO2
