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Molecule
2-Bromo-3′-Methoxyacetophenone
CAS: 5000-65-7 · C9H9BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5000-65-7
- Molecular Formula
- C9H9BrO2
- Molecular Mass
- 229.07 g/mol
Identifiers
CAS Registry Number
5000-65-7
SMILES
COc1cccc(C(=O)CBr)c1
InChI Key
IOOHBIFQNQQUFI-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO2/c1-12-8-4-2-3-7(5-8)9(11)6-10/h2-5H,6H2,1H3
Names and Synonyms
- 2-Bromo-3′-Methoxyacetophenone Systematic Name
- Ethanone, 2-bromo-1-(3-methoxyphenyl)- Synonym
- Acetophenone, 2-bromo-3′-methoxy- Synonym
- 2-Bromo-1-(3-methoxyphenyl)ethanone Synonym
- α-Bromo-3′-methoxyacetophenone Synonym
- m-Methoxyphenacyl bromide Synonym
- 2-Bromo-3′-methoxyacetophenone Synonym
- 3-Methoxyphenacyl bromide Synonym
- α-Bromo-m-methoxyacetophenone Synonym
- 2-Bromo-m-methoxyacetophenone Synonym
- m-(Bromoacetyl)anisole Synonym
- ω-Bromo-3-methoxyacetophenone Synonym
- NSC 405833 Synonym
- 2-Bromo-1-[3-(methyloxy)phenyl]ethanone Synonym
- 2-Bromo-1-(3-methoxyphenyl-1-yl)ethanone Synonym
- 2-Bromo-1-(3-methoxyphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.07 g/mol | CAS Common Chemistry |
| 229.07299999999998 g/mol | RDKit | |
| 229.073 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=C(OC)C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO2/c1-12-8-4-2-3-7(5-8)9(11)6-10/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IOOHBIFQNQQUFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63.0-64.3 °C | CAS Common Chemistry |
| Name | 2-Bromo-3′-methoxyacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.2728 | RDKit |
| 2.32 | chempirical lib | |
| Molar Refractivity | 51.11850000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 227.978591628 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 229.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9BrO2.
