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Benzoic Acid, 2-Amino-6-Fluoro-3-Nitro-, Ethyl Ester
CAS: 150368-37-9 | C9H9FN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
150368-37-9
Molecular Formula:
C9H9FN2O4
Molecular Mass:
228.18 g/mol
Names and Synonyms:
Benzoic Acid, 2-Amino-6-Fluoro-3-Nitro-, Ethyl Ester
Benzoic acid, 2-amino-6-fluoro-3-nitro-, ethyl ester
Ethyl 2-amino-6-fluoro-3-nitrobenzoate
2-Amino-6-fluoro-3-nitrobenzoic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1c(F)ccc([N+](=O)[O-])c1N
InChI:
InChI=1S/C9H9FN2O4/c1-2-16-9(13)7-5(10)3-4-6(8(7)11)12(14)15/h3-4H,2,11H2,1H3
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 | 228.18 g/mol | CAS Common Chemistry |
| 228.179 g/mol | RDKit | |
| 228.054634988 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1C(F)=CC=C(C1N)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H9FN2O4/c1-2-16-9(13)7-5(10)3-4-6(8(7)11)12(14)15/h3-4H,2,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PJSMHOIXOKZIMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 2-amino-6-fluoro-3-nitro-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.46 Ų | RDKit |
| LogP | 1.4928 | RDKit |
| Molar Refractivity | 53.42330000000001 | RDKit |
