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Molecule
4-Amino-3-Nitrobenzoic Acid
CAS: 1588-83-6 · C7H6N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1588-83-6
- Molecular Formula
- C7H6N2O4
- Molecular Mass
- 182.14 g/mol
Identifiers
CAS Registry Number
1588-83-6
SMILES
Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChI Key
ZZNAYFWAXZJITH-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2O4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,8H2,(H,10,11)
Names and Synonyms
- 4-Amino-3-Nitrobenzoic Acid Synonym
- Benzoic acid, 4-amino-3-nitro- Synonym
- 4-Amino-3-nitrobenzoic acid Synonym
- 3-Nitro-4-aminobenzoic acid Synonym
- 4-Carboxy-2-nitroaniline Synonym
- NSC 20673 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.14 g/mol | CAS Common Chemistry |
| 182.135 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 |
| 106.46 Ų | RDKit | |
| 101.62 Ų | chempirical lib | |
| LogP | 0.8752 | RDKit |
| Molar Refractivity | 44.4681 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 182.032756672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 182.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6N2O4.
