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4-Amino-3-Nitrobenzoic Acid
CAS: 1588-83-6 | C7H6N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1588-83-6
Molecular Formula:
C7H6N2O4
Molecular Mass:
182.14 g/mol
Names and Synonyms:
4-Amino-3-Nitrobenzoic Acid
Benzoic acid, 4-amino-3-nitro-
4-Amino-3-nitrobenzoic acid
3-Nitro-4-aminobenzoic acid
4-Carboxy-2-nitroaniline
NSC 20673
Identifiers:
SMILES:
Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChI:
InChI=1S/C7H6N2O4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,8H2,(H,10,11)
Key Properties
Melting Point
284 °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 | 182.14 g/mol | CAS Common Chemistry |
| 182.135 g/mol | RDKit | |
| 182.032756672 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(N)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2O4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,8H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ZZNAYFWAXZJITH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 284 °C | CAS Common Chemistry |
| Name | 4-Amino-3-nitrobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.46000000000001 Ų | RDKit |
| LogP | 0.8752 | RDKit |
| Molar Refractivity | 44.4681 | RDKit |
