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2-Amino-4-Fluorobenzoic Acid
CAS: 446-32-2 | C7H6FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
446-32-2
Molecular Formula:
C7H6FNO2
Molecular Mass:
155.13 g/mol
Names and Synonyms:
2-Amino-4-Fluorobenzoic Acid
Benzoic acid, 2-amino-4-fluoro-
Anthranilic acid, 4-fluoro-
2-Amino-4-fluorobenzoic acid
4-Fluoroanthranilic acid
4-Fluoro-2-aminobenzoic acid
Identifiers:
SMILES:
Nc1cc(F)ccc1C(=O)O
InChI:
InChI=1S/C7H6FNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)
Key Properties
Melting Point
192.5-193 °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 | 155.13 g/mol | CAS Common Chemistry |
| 155.128 g/mol | RDKit | |
| 155.038256652 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(F)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H6FNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=LGPVTNAJFDUWLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192.5-193 °C | CAS Common Chemistry |
| Name | 2-Amino-4-fluorobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.1061 | RDKit |
| Molar Refractivity | 37.77170000000001 | RDKit |
