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2-Bromo-1-(2-Methoxyphenyl)Ethanone
CAS: 31949-21-0 | C9H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 31949-21-0
- Molecular Formula
- C9H9BrO2
- Molecular Mass
- 229.07 g/mol
Identifiers
CAS Registry Number
31949-21-0
SMILES
COc1ccccc1C(=O)CBr
InChI Key
GKNCPTLOPRDYMH-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO2/c1-12-9-5-3-2-4-7(9)8(11)6-10/h2-5H,6H2,1H3
Names and Synonyms
- 2-Bromo-1-(2-Methoxyphenyl)Ethanone Systematic Name
- Ethanone, 2-bromo-1-(2-methoxyphenyl)- Synonym
- Acetophenone, 2-bromo-2′-methoxy- Synonym
- 2-Bromo-1-(2-methoxyphenyl)ethanone Synonym
- Bromomethyl o-methoxyphenyl ketone Synonym
- 2-Bromo-2′-methoxyacetophenone Synonym
- o-Methoxyphenacylbromide Synonym
- 2-Methoxyphenacyl bromide Synonym
- ω-Bromo-2-methoxyacetophenone Synonym
- α-Bromo-2-methoxyacetophenone Synonym
- 2′-Methoxy-2-bromoacetophenone Synonym
- 1-(2-Methoxyphenyl)-2-bromoethanone Synonym
- 2-(Bromoacetyl)anisole Synonym
- 2-Bromo-1-(2-methoxyphenyl)ethan-1-one Synonym
- Bromo-2′-methoxyacetophenone Synonym
- o-Methoxy-2-bromoacetophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.07 g/mol | CAS Common Chemistry |
| 229.07299999999995 g/mol | RDKit | |
| 229.073 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1OC)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO2/c1-12-9-5-3-2-4-7(9)8(11)6-10/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GKNCPTLOPRDYMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42-43 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Bromo-1-(2-methoxyphenyl)ethanone | 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
180
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20
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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.
External Resources
Related
Related molecules
Other compounds with formula C9H9BrO2.
