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Molecule
2-Bromobenzoyl Chloride
CAS: 7154-66-7 · C7H4BrClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7154-66-7
- Molecular Formula
- C7H4BrClO
- Molecular Mass
- 219.46 g/mol
Identifiers
CAS Registry Number
7154-66-7
SMILES
O=C(Cl)c1ccccc1Br
InChI Key
NZCKTGCKFJDGFD-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrClO/c8-6-4-2-1-3-5(6)7(9)10/h1-4H
Names and Synonyms
- 2-Bromobenzoyl Chloride Synonym
- Benzoyl chloride, 2-bromo- Synonym
- Benzoyl chloride, o-bromo- Synonym
- 2-Bromobenzoyl chloride Synonym
- o-Bromobenzoyl chloride Synonym
- 2-Bromobenzoic acid chloride Synonym
- NSC 73706 Synonym
- 2-Bromobenzene-1-carbonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.46 g/mol | CAS Common Chemistry |
| 219.46499999999997 g/mol | RDKit | |
| 219.465 g/mol | RDKit | |
| 219.462 g/mol | chempirical lib | |
| Boiling Point | 243 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C=1C=CC=CC1Br | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrClO/c8-6-4-2-1-3-5(6)7(9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=NZCKTGCKFJDGFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 11 °C | CAS Common Chemistry |
| Name | 2-Bromobenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.828100000000001 | RDKit |
| 2.8281 | RDKit | |
| Molar Refractivity | 44.32550000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 217.913404528 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 = 219.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4BrClO.
