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Molecule
4-Bromo-3,5-Dihydroxybenzamide
CAS: 13429-12-4 · C7H6BrNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13429-12-4
- Molecular Formula
- C7H6BrNO3
- Molecular Mass
- 232.03 g/mol
Identifiers
CAS Registry Number
13429-12-4
SMILES
N=C(O)c1cc(O)c(Br)c(O)c1
InChI Key
GCNIEGHLVCGBRA-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BrNO3/c8-6-4(10)1-3(7(9)12)2-5(6)11/h1-2,10-11H,(H2,9,12)
Names and Synonyms
- 4-Bromo-3,5-Dihydroxybenzamide Synonym
- Benzamide, 4-bromo-3,5-dihydroxy- Synonym
- α-Resorcylamide, 4-bromo- Synonym
- 4-Bromo-3,5-dihydroxybenzamide Synonym
- 4-Bromo-3,5-resorcylamide Synonym
- NSC 151973 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.03 g/mol | CAS Common Chemistry |
| 232.033 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC(O)=C(Br)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrNO3/c8-6-4(10)1-3(7(9)12)2-5(6)11/h1-2,10-11H,(H2,9,12) | CAS Common Chemistry |
| InChI Key | InChIKey=GCNIEGHLVCGBRA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-3,5-dihydroxybenzamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 84.54 Ų | RDKit |
| LogP | 1.7436699999999996 | RDKit |
| 1.7437 | RDKit | |
| Molar Refractivity | 46.929100000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 230.953105152 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 = 232.03 g/mol. Edit any field — others recompute live.
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