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4,5-Difluoro-2-Nitrobenzoic Acid
CAS: 20372-63-8 | C7H3F2NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20372-63-8
Molecular Formula:
C7H3F2NO4
Molecular Mass:
203.10 g/mol
Names and Synonyms:
4,5-Difluoro-2-Nitrobenzoic Acid
Benzoic acid, 4,5-difluoro-2-nitro-
4,5-Difluoro-2-nitrobenzoic acid
2-Nitro-4,5-difluorobenzoic acid
3,4-Difluoro-6-nitrobenzoic acid
Identifiers:
SMILES:
O=C(O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChI:
InChI=1S/C7H3F2NO4/c8-4-1-3(7(11)12)6(10(13)14)2-5(4)9/h1-2H,(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 | 203.10 g/mol | CAS Common Chemistry |
| 203.1 g/mol | RDKit | |
| 203.003014016 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(F)=C(F)C=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H3F2NO4/c8-4-1-3(7(11)12)6(10(13)14)2-5(4)9/h1-2H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=HGGRAOYTQNFGGN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,5-Difluoro-2-nitrobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.44 Ų | RDKit |
| LogP | 1.5712000000000002 | RDKit |
| Molar Refractivity | 39.971700000000006 | RDKit |
