Back to Search
Molecule
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
Identifiers
CAS Registry Number
73866-23-6
SMILES
N=C(O)c1cc(C(=O)CBr)ccc1O
InChI Key
VXWSXLSUWGZOHD-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-(2-Bromoacetyl)-2-Hydroxybenzamide Synonym
- Benzamide, 5-(2-bromoacetyl)-2-hydroxy- Synonym
- Benzamide, 5-(bromoacetyl)-2-hydroxy- Synonym
- 5-(2-Bromoacetyl)-2-hydroxybenzamide Synonym
- 5-(Bromoacetyl)salicylamide Synonym
- 5-Bromoacetyl-2-hydroxybenzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.07 g/mol | CAS Common Chemistry |
| 258.07099999999997 g/mol | RDKit | |
| 258.071 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 |
| 1.8532 | RDKit | |
| Molar Refractivity | 55.688800000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 256.96875521600003 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
Convert
Quick conversion
MW = 258.07 g/mol. Edit any field — others recompute live.
