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Molecule
4-Methoxyphenacyl Bromide
CAS: 2632-13-5 · C9H9BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2632-13-5
- Molecular Formula
- C9H9BrO2
- Molecular Mass
- 229.07 g/mol
Identifiers
CAS Registry Number
2632-13-5
SMILES
COc1ccc(C(=O)CBr)cc1
InChI Key
XQJAHBHCLXUGEP-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3
Names and Synonyms
- 4-Methoxyphenacyl Bromide Synonym
- Ethanone, 2-bromo-1-(4-methoxyphenyl)- Synonym
- Acetophenone, 2-bromo-4′-methoxy- Synonym
- 2-Bromo-1-(4-methoxyphenyl)ethanone Synonym
- 4-Methoxyphenacyl bromide Synonym
- 2-Bromo-4′-methoxyacetophenone Synonym
- p-Methoxyphenacyl bromide Synonym
- 2-Bromo-p-methoxyacetophenone Synonym
- 4′-Methoxy-2-bromoacetophenone Synonym
- ω-Bromo-4′-methoxyacetophenone Synonym
- α-Bromo-p-methoxyacetophenone Synonym
- 4′-Methoxyphenacyl bromide Synonym
- α-Bromo-4′-methoxyacetophenone Synonym
- Bromomethyl p-anisyl ketone Synonym
- 2-Bromo-1-(4-methoxyphenyl)-1-ethanone Synonym
- 2-(4-Methoxyphenyl)-2-oxoethyl bromide Synonym
- ω-Bromo-p-methoxyacetophenone Synonym
- Bromomethyl p-methoxyphenyl ketone Synonym
- α-Bromo-4-methoxyacetophenone Synonym
- Bromomethyl 4-methoxyphenyl ketone Synonym
- 4-Methoxy-2′-bromoacetophenone Synonym
- NSC 129010 Synonym
- 2-Bromo-1-[4-(methyloxy)phenyl]ethanone Synonym
- 1-(Bromoacetyl)-4-methoxybenzene Synonym
- p-Methoxy-2-bromoacetophenone Synonym
- 2-Bromo-(4-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(C1=CC=C(OC)C=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XQJAHBHCLXUGEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72-73 °C | CAS Common Chemistry |
| Name | 4-Methoxyphenacyl bromide | 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...
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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| 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.
