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3-Bromobenzamide
CAS: 22726-00-7 | C7H6BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22726-00-7
Molecular Formula:
C7H6BrNO
Molecular Mass:
200.04 g/mol
Names and Synonyms:
3-Bromobenzamide
Benzamide, 3-bromo-
Benzamide, m-bromo-
3-Bromobenzamide
m-Bromobenzamide
3-Bromobenzenecarboxamide
NSC 81217
Identifiers:
SMILES:
N=C(O)c1cccc(Br)c1
InChI:
InChI=1S/C7H6BrNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)
Key Properties
Melting Point
155.3 °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 | 200.04 g/mol | CAS Common Chemistry |
| 200.03499999999997 g/mol | RDKit | |
| 198.963275912 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C=1C=CC=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ODJFDWIECLJWSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155.3 °C | CAS Common Chemistry |
| Name | 3-Bromobenzamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 2.3324700000000007 | RDKit |
| Molar Refractivity | 43.599500000000006 | RDKit |
