Back to Search
2-Bromo-3,5-Dinitrobenzoic Acid
CAS: 116529-60-3 | C7H3BrN2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
116529-60-3
Molecular Formula:
C7H3BrN2O6
Molecular Mass:
291.01 g/mol
Names and Synonyms:
2-Bromo-3,5-Dinitrobenzoic Acid
Benzoic acid, 2-bromo-3,5-dinitro-
2-Bromo-3,5-dinitrobenzoic acid
Identifiers:
SMILES:
O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Br
InChI:
InChI=1S/C7H3BrN2O6/c8-6-4(7(11)12)1-3(9(13)14)2-5(6)10(15)16/h1-2H,(H,11,12)
Key Properties
Melting Point
213 °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 | 291.01 g/mol | CAS Common Chemistry |
| 291.013 g/mol | RDKit | |
| 289.91744791600007 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(C=C(C1Br)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrN2O6/c8-6-4(7(11)12)1-3(9(13)14)2-5(6)10(15)16/h1-2H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=BBKJKUFARRJPRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 213 °C | CAS Common Chemistry |
| Name | 2-Bromo-3,5-dinitrobenzoic acid | 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 | 123.58000000000001 Ų | RDKit |
| LogP | 1.9636999999999998 | RDKit |
| Molar Refractivity | 54.4101 | RDKit |
