Back to Search
Molecule
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
Identifiers
CAS Registry Number
446-32-2
SMILES
Nc1cc(F)ccc1C(=O)O
InChI Key
LGPVTNAJFDUWLF-UHFFFAOYSA-N
InChI
InChI=1S/C7H6FNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)
Names and Synonyms
- 2-Amino-4-Fluorobenzoic Acid Systematic Name
- Benzoic acid, 2-amino-4-fluoro- Synonym
- Anthranilic acid, 4-fluoro- Synonym
- 2-Amino-4-fluorobenzoic acid Synonym
- 4-Fluoroanthranilic acid Synonym
- 4-Fluoro-2-aminobenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.13 g/mol | CAS Common Chemistry |
| 155.128 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 |
| 63.32 Ų | RDKit | |
| LogP | 1.1061 | RDKit |
| Molar Refractivity | 37.77170000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 155.038256652 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 155.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6FNO2.
2-Pyridinecarboxylic Acid, 5-Fluoro-, Methyl Ester
CAS 107504-07-4
Benzene, 2-fluoro-1-methyl-4-nitro-
CAS 1427-07-2
Benzoic acid, 3-amino-4-fluoro-
CAS 2365-85-7
Benzoic acid, 2-amino-5-fluoro-
CAS 446-08-2
Benzene, 4-fluoro-1-methyl-2-nitro-
CAS 446-10-6
Benzene, 4-fluoro-2-methyl-1-nitro-
CAS 446-33-3
