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Benzoic Acid, 2-Amino-3-Nitro-, Methyl Ester
CAS: 57113-91-4 | C8H8N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57113-91-4
Molecular Formula:
C8H8N2O4
Molecular Mass:
196.16 g/mol
Names and Synonyms:
Benzoic Acid, 2-Amino-3-Nitro-, Methyl Ester
Benzoic acid, 2-amino-3-nitro-, methyl ester
Anthranilic acid, 3-nitro-, methyl ester
Methyl 3-nitroanthranilate
Methyl 2-Amino-3-nitrobenzoate
2-Amino-3-nitrobenzoic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1cccc([N+](=O)[O-])c1N
InChI:
InChI=1S/C8H8N2O4/c1-14-8(11)5-3-2-4-6(7(5)9)10(12)13/h2-4H,9H2,1H3
Key Properties
Melting Point
95-96 °C
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 | 196.16 g/mol | CAS Common Chemistry |
| 196.16199999999995 g/mol | RDKit | |
| 196.048406736 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=CC(=C1N)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O4/c1-14-8(11)5-3-2-4-6(7(5)9)10(12)13/h2-4H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HDCLJQZLTMJECA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-96 °C | CAS Common Chemistry |
| Name | Benzoic acid, 2-amino-3-nitro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.46 Ų | RDKit |
| LogP | 0.9635999999999998 | RDKit |
| Molar Refractivity | 48.84830000000001 | RDKit |
