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4-Amino-2,3-Difluorobenzoic Acid
CAS: 194804-85-8 | C7H5F2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
194804-85-8
Molecular Formula:
C7H5F2NO2
Molecular Mass:
173.12 g/mol
Names and Synonyms:
4-Amino-2,3-Difluorobenzoic Acid
Benzoic acid, 4-amino-2,3-difluoro-
4-Amino-2,3-difluorobenzoic acid
Identifiers:
SMILES:
Nc1ccc(C(=O)O)c(F)c1F
InChI:
InChI=1S/C7H5F2NO2/c8-5-3(7(11)12)1-2-4(10)6(5)9/h1-2H,10H2,(H,11,12)
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 | 173.12 g/mol | CAS Common Chemistry |
| 173.11799999999997 g/mol | RDKit | |
| 173.02883484 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(N)C(F)=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H5F2NO2/c8-5-3(7(11)12)1-2-4(10)6(5)9/h1-2H,10H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=NGORASPPURCGPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-2,3-difluorobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.2452 | RDKit |
| Molar Refractivity | 37.7297 | RDKit |
