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2-Bromo-1-(2-Methoxyphenyl)Ethanone
CAS: 31949-21-0 | C9H9BrO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
31949-21-0
Molecular Formula:
C9H9BrO2
Molecular Mass:
229.07 g/mol
Names and Synonyms:
2-Bromo-1-(2-Methoxyphenyl)Ethanone
Ethanone, 2-bromo-1-(2-methoxyphenyl)-
Acetophenone, 2-bromo-2′-methoxy-
2-Bromo-1-(2-methoxyphenyl)ethanone
Bromomethyl o-methoxyphenyl ketone
2-Bromo-2′-methoxyacetophenone
o-Methoxyphenacylbromide
2-Methoxyphenacyl bromide
ω-Bromo-2-methoxyacetophenone
α-Bromo-2-methoxyacetophenone
2′-Methoxy-2-bromoacetophenone
1-(2-Methoxyphenyl)-2-bromoethanone
2-(Bromoacetyl)anisole
2-Bromo-1-(2-methoxyphenyl)ethan-1-one
Bromo-2′-methoxyacetophenone
o-Methoxy-2-bromoacetophenone
Identifiers:
SMILES:
COc1ccccc1C(=O)CBr
InChI:
InChI=1S/C9H9BrO2/c1-12-9-5-3-2-4-7(9)8(11)6-10/h2-5H,6H2,1H3
Key Properties
Melting Point
42-43 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.07 g/mol | CAS Common Chemistry |
| 229.07299999999995 g/mol | RDKit | |
| 227.978591628 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 |
| Molar Refractivity | 51.11850000000002 | RDKit |
