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Molecule
2-Bromo-3,5-Dinitrobenzoic Acid
CAS: 116529-60-3 · C7H3BrN2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 116529-60-3
- Molecular Formula
- C7H3BrN2O6
- Molecular Mass
- 291.01 g/mol
Identifiers
CAS Registry Number
116529-60-3
SMILES
O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Br
InChI Key
BBKJKUFARRJPRP-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Bromo-3,5-Dinitrobenzoic Acid Systematic Name
- Benzoic acid, 2-bromo-3,5-dinitro- Synonym
- 2-Bromo-3,5-dinitrobenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.01 g/mol | CAS Common Chemistry |
| 291.013 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 |
| 123.58 Ų | RDKit | |
| 113.9 Ų | chempirical lib | |
| LogP | 1.9636999999999998 | RDKit |
| 1.9637 | RDKit | |
| Molar Refractivity | 54.4101 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 289.91744791600007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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6
5
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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 = 291.01 g/mol. Edit any field — others recompute live.
