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Molecule
Benzoyl Bromide
CAS: 618-32-6 · C7H5BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 618-32-6
- Molecular Formula
- C7H5BrO
- Molecular Mass
- 185.02 g/mol
Identifiers
CAS Registry Number
618-32-6
SMILES
O=C(Br)c1ccccc1
InChI Key
AQIHMSVIAGNIDM-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrO/c8-7(9)6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- Benzoyl Bromide Synonym
- Benzoyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.02 g/mol | CAS Common Chemistry |
| Boiling Point | 218.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Br)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrO/c8-7(9)6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=AQIHMSVIAGNIDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -24 °C | CAS Common Chemistry |
| Name | Benzoyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.2217000000000002 | RDKit |
| 2.2217 | RDKit | |
| Molar Refractivity | 39.699500000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 183.95237688 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 = 185.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrO.
