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2-(Acetylamino)-4-Fluorobenzoic Acid
CAS: 394-27-4 | C9H8FNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
394-27-4
Molecular Formula:
C9H8FNO3
Molecular Mass:
197.17 g/mol
Names and Synonyms:
2-(Acetylamino)-4-Fluorobenzoic Acid
Benzoic acid, 2-(acetylamino)-4-fluoro-
Anthranilic acid, N-acetyl-4-fluoro-
2-(Acetylamino)-4-fluorobenzoic acid
N-Acetyl-4-fluoroanthranilic acid
2-Acetamido-4-fluorobenzoic acid
Identifiers:
SMILES:
CC(O)=Nc1cc(F)ccc1C(=O)O
InChI:
InChI=1S/C9H8FNO3/c1-5(12)11-8-4-6(10)2-3-7(8)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
Key Properties
Melting Point
212.5-214.5 °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 | 197.17 g/mol | CAS Common Chemistry |
| 197.165 g/mol | RDKit | |
| 197.048821336 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(F)C=C1NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8FNO3/c1-5(12)11-8-4-6(10)2-3-7(8)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=FQNDKDYHEFCPRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212.5-214.5 °C | CAS Common Chemistry |
| Name | 2-(Acetylamino)-4-fluorobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 2.1318 | RDKit |
| Molar Refractivity | 48.757100000000015 | RDKit |
