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2-Bromo-3′-Methoxyacetophenone
CAS: 5000-65-7 | C9H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5000-65-7
Molecular Formula:
C9H9BrO2
Molecular Mass:
229.07 g/mol
Names and Synonyms:
2-Bromo-3′-Methoxyacetophenone
Ethanone, 2-bromo-1-(3-methoxyphenyl)-
Acetophenone, 2-bromo-3′-methoxy-
2-Bromo-1-(3-methoxyphenyl)ethanone
α-Bromo-3′-methoxyacetophenone
m-Methoxyphenacyl bromide
2-Bromo-3′-methoxyacetophenone
3-Methoxyphenacyl bromide
α-Bromo-m-methoxyacetophenone
2-Bromo-m-methoxyacetophenone
m-(Bromoacetyl)anisole
ω-Bromo-3-methoxyacetophenone
NSC 405833
2-Bromo-1-[3-(methyloxy)phenyl]ethanone
2-Bromo-1-(3-methoxyphenyl-1-yl)ethanone
2-Bromo-1-(3-methoxyphenyl)ethan-1-one
Identifiers:
SMILES:
COc1cccc(C(=O)CBr)c1
InChI:
InChI=1S/C9H9BrO2/c1-12-8-4-2-3-7(5-8)9(11)6-10/h2-5H,6H2,1H3
Key Properties
Melting Point
63.0-64.3 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.07 g/mol | CAS Common Chemistry |
| 229.07299999999998 g/mol | RDKit | |
| 227.978591628 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 |
| Molar Refractivity | 51.11850000000002 | RDKit |
