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Molecule
2-Bromo-5-Methoxybenzoyl Chloride
CAS: 56658-04-9 · C8H6BrClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56658-04-9
- Molecular Formula
- C8H6BrClO2
- Molecular Mass
- 249.49 g/mol
Identifiers
CAS Registry Number
56658-04-9
SMILES
COc1ccc(Br)c(C(=O)Cl)c1
InChI Key
RZCQJXVXRYIJQE-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrClO2/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3
Names and Synonyms
- 2-Bromo-5-Methoxybenzoyl Chloride Synonym
- Benzoyl chloride, 2-bromo-5-methoxy- Synonym
- 2-Bromo-5-methoxybenzoyl chloride Synonym
- 2-Bromo-5-methoxybenzene-1-carbonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.49 g/mol | CAS Common Chemistry |
| 249.49099999999999 g/mol | RDKit | |
| 249.491 g/mol | RDKit | |
| 249.488 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C1=CC(OC)=CC=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrClO2/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RZCQJXVXRYIJQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-5-methoxybenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.8367000000000013 | RDKit |
| 2.8367 | RDKit | |
| Molar Refractivity | 50.87750000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 247.923969212 g/mol | RDKit |
| Boiling Point | 156-158 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| 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 = 249.49 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6BrClO2.
