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3-Amino-4-Fluorobenzoic Acid
CAS: 2365-85-7 | C7H6FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2365-85-7
Molecular Formula:
C7H6FNO2
Molecular Mass:
155.13 g/mol
Names and Synonyms:
3-Amino-4-Fluorobenzoic Acid
Benzoic acid, 3-amino-4-fluoro-
3-Amino-4-fluorobenzoic acid
4-Fluoro-3-aminobenzoic acid
NSC 127014
Identifiers:
SMILES:
Nc1cc(C(=O)O)ccc1F
InChI:
InChI=1S/C7H6FNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11)
Key Properties
Melting Point
182-183 °C (decomp)
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 |
| 155.12799999999996 g/mol | RDKit | |
| 155.038256652 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(F)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6FNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WFSPEVFSRUTRCN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182-183 °C (decomp) | CAS Common Chemistry |
| Name | 3-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 |
