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Molecule
2-Amino-5-Fluorobenzoic Acid
CAS: 446-08-2 · C7H6FNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 446-08-2
- Molecular Formula
- C7H6FNO2
- Molecular Mass
- 155.13 g/mol
Identifiers
CAS Registry Number
446-08-2
SMILES
Nc1ccc(F)cc1C(=O)O
InChI Key
FPQMGQZTBWIHDN-UHFFFAOYSA-N
InChI
InChI=1S/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)
Names and Synonyms
- 2-Amino-5-Fluorobenzoic Acid Systematic Name
- Benzoic acid, 2-amino-5-fluoro- Synonym
- Anthranilic acid, 5-fluoro- Synonym
- 2-Amino-5-fluorobenzoic acid Synonym
- 5-Fluoroanthranilic acid Synonym
- 5-Fluoro-2-aminobenzoic acid Synonym
- NSC 513308 Synonym
- 2-Amino-5-(fluoromethyl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.13 g/mol | CAS Common Chemistry |
| 155.12800000000001 g/mol | RDKit | |
| 155.128 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(F)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=FPQMGQZTBWIHDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180 °C | CAS Common Chemistry |
| Name | 2-Amino-5-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
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MW = 155.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
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Benzoic acid, 2-amino-4-fluoro-
CAS 446-32-2
Benzene, 4-fluoro-2-methyl-1-nitro-
CAS 446-33-3
