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3,5-Dinitrobenzoic Acid
CAS: 99-34-3 | C7H4N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-34-3
Molecular Formula:
C7H4N2O6
Molecular Mass:
212.12 g/mol
Names and Synonyms:
3,5-Dinitrobenzoic Acid
Benzoic acid, 3,5-dinitro-
3,5-Dinitrobenzoic acid
3-Carboxy-1,5-dinitrobenzene
DNBA
NSC 8732
Identifiers:
SMILES:
O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChI:
InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)
Key Properties
Melting Point
205 °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 | 212.12 g/mol | CAS Common Chemistry |
| 212.117 g/mol | RDKit | |
| 212.006935848 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3,5-Dinitrobenzoic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=C(C=C(C1)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=VYWYYJYRVSBHJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205 °C | CAS Common Chemistry |
| Name | 3,5-Dinitrobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 123.58000000000001 Ų | RDKit |
| LogP | 1.2011999999999998 | RDKit |
| Molar Refractivity | 46.710100000000004 | RDKit |
