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Benzoic Acid, 4-Amino-2,3-Difluoro-5-Nitro-, Methyl Ester
CAS: 284030-58-6 | C8H6F2N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
284030-58-6
Molecular Formula:
C8H6F2N2O4
Molecular Mass:
232.14 g/mol
Names and Synonyms:
Benzoic Acid, 4-Amino-2,3-Difluoro-5-Nitro-, Methyl Ester
Benzoic acid, 4-amino-2,3-difluoro-5-nitro-, methyl ester
Methyl 4-amino-2,3-difluoro-5-nitrobenzoate
4-Amino-2,3-difluoro-5-nitrobenzoic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1cc([N+](=O)[O-])c(N)c(F)c1F
InChI:
InChI=1S/C8H6F2N2O4/c1-16-8(13)3-2-4(12(14)15)7(11)6(10)5(3)9/h2H,11H2,1H3
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 | 232.14 g/mol | CAS Common Chemistry |
| 232.14199999999997 g/mol | RDKit | |
| 232.029563112 g/mol | RDKit | |
| 232.142 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=C(C(N)=C(F)C1F)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F2N2O4/c1-16-8(13)3-2-4(12(14)15)7(11)6(10)5(3)9/h2H,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HOJFIOHGPQOQBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 4-amino-2,3-difluoro-5-nitro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 6 | chempirical lib | |
| Hydrogen Bond Donors | 1 | RDKit |
| 2 | chempirical lib | |
| Rotatable Bonds | 2 | RDKit |
| 3 | chempirical lib | |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.46 Ų | RDKit |
| 90.62 Ų | chempirical lib | |
| LogP | 1.2418 | RDKit |
| 0.21 | chempirical lib | |
| Molar Refractivity | 48.7643 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib |
