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5-(2-Bromoacetyl)-2-Hydroxybenzamide
CAS: 73866-23-6 | C9H8BrNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73866-23-6
Molecular Formula:
C9H8BrNO3
Molecular Mass:
258.07 g/mol
Names and Synonyms:
5-(2-Bromoacetyl)-2-Hydroxybenzamide
Benzamide, 5-(2-bromoacetyl)-2-hydroxy-
Benzamide, 5-(bromoacetyl)-2-hydroxy-
5-(2-Bromoacetyl)-2-hydroxybenzamide
5-(Bromoacetyl)salicylamide
5-Bromoacetyl-2-hydroxybenzamide
Identifiers:
SMILES:
N=C(O)c1cc(C(=O)CBr)ccc1O
InChI:
InChI=1S/C9H8BrNO3/c10-4-8(13)5-1-2-7(12)6(3-5)9(11)14/h1-3,12H,4H2,(H2,11,14)
Key Properties
Melting Point
196 °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 | 258.07 g/mol | CAS Common Chemistry |
| 258.07099999999997 g/mol | RDKit | |
| 256.96875521600003 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC(=CC=C1O)C(=O)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C9H8BrNO3/c10-4-8(13)5-1-2-7(12)6(3-5)9(11)14/h1-3,12H,4H2,(H2,11,14) | CAS Common Chemistry |
| InChI Key | InChIKey=VXWSXLSUWGZOHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196 °C | CAS Common Chemistry |
| Name | 5-(2-Bromoacetyl)-2-hydroxybenzamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.38 Ų | RDKit |
| LogP | 1.85317 | RDKit |
| Molar Refractivity | 55.688800000000015 | RDKit |
