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Molecule
4-Bromobenzamide
CAS: 698-67-9 · C7H6BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 698-67-9
- Molecular Formula
- C7H6BrNO
- Molecular Mass
- 200.03 g/mol
Identifiers
CAS Registry Number
698-67-9
SMILES
NC(=O)c1ccc(Br)cc1
InChI Key
ZRWNRAJCPNLYAK-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BrNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)
Names and Synonyms
- 4-Bromobenzamide Systematic Name
- Benzamide, 4-bromo- Synonym
- Benzamide, p-bromo- Synonym
- 4-Bromobenzamide Synonym
- p-Bromobenzoic acid amide Synonym
- p-Bromobenzamide Synonym
- NSC 404792 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.03 g/mol | CAS Common Chemistry |
| 200.03499999999997 g/mol | RDKit | |
| 200.035 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ZRWNRAJCPNLYAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190-193 °C | CAS Common Chemistry |
| Name | 4-Bromobenzamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 1.548 | RDKit |
| 1.47 | chempirical lib | |
| Molar Refractivity | 42.65990000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 198.963275912 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 = 200.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6BrNO.
