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5-Bromo-2-Hydroxybenzamide
CAS: 6329-74-4 | C7H6BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6329-74-4
Molecular Formula:
C7H6BrNO2
Molecular Mass:
216.03 g/mol
Names and Synonyms:
5-Bromo-2-Hydroxybenzamide
Benzamide, 5-bromo-2-hydroxy-
Salicylamide, 5-bromo-
5-Bromo-2-hydroxybenzamide
5-Bromosalicylamide
NSC 14278
2-Hydroxy-5-bromobenzamide
Identifiers:
SMILES:
N=C(O)c1cc(Br)ccc1O
InChI:
InChI=1S/C7H6BrNO2/c8-4-1-2-6(10)5(3-4)7(9)11/h1-3,10H,(H2,9,11)
Key Properties
Melting Point
233-238 °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 | 216.03 g/mol | CAS Common Chemistry |
| 216.034 g/mol | RDKit | |
| 214.958190532 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC(Br)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrNO2/c8-4-1-2-6(10)5(3-4)7(9)11/h1-3,10H,(H2,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=MRMOPHYFXXZTFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 233-238 °C | CAS Common Chemistry |
| Name | 5-Bromo-2-hydroxybenzamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.31 Ų | RDKit |
| LogP | 2.0380700000000007 | RDKit |
| Molar Refractivity | 45.264300000000006 | RDKit |
