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Molecule
3-Bromobenzoyl Chloride
CAS: 1711-09-7 · C7H4BrClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1711-09-7
- Molecular Formula
- C7H4BrClO
- Molecular Mass
- 219.46 g/mol
Identifiers
CAS Registry Number
1711-09-7
SMILES
O=C(Cl)c1cccc(Br)c1
InChI Key
PBOOZQFGWNZNQE-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrClO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H
Names and Synonyms
- 3-Bromobenzoyl Chloride Systematic Name
- Benzoyl chloride, 3-bromo- Synonym
- Benzoyl chloride, m-bromo- Synonym
- 3-Bromobenzoyl chloride Synonym
- m-Bromobenzoyl chloride Synonym
- NSC 100315 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 | |
| Canonical SMILES | O=C(Cl)C=1C=CC=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrClO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=PBOOZQFGWNZNQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139.5-141.3 °C @ Solvent: Ligroine, Dichloromethane | CAS Common Chemistry |
| Name | 3-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 |
| Boiling Point | 84.5-86.5 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
