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4-Methoxyphenacyl Bromide
CAS: 2632-13-5 | C9H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2632-13-5
Molecular Formula:
C9H9BrO2
Molecular Mass:
229.07 g/mol
Names and Synonyms:
4-Methoxyphenacyl Bromide
Ethanone, 2-bromo-1-(4-methoxyphenyl)-
Acetophenone, 2-bromo-4′-methoxy-
2-Bromo-1-(4-methoxyphenyl)ethanone
4-Methoxyphenacyl bromide
2-Bromo-4′-methoxyacetophenone
p-Methoxyphenacyl bromide
2-Bromo-p-methoxyacetophenone
4′-Methoxy-2-bromoacetophenone
ω-Bromo-4′-methoxyacetophenone
α-Bromo-p-methoxyacetophenone
4′-Methoxyphenacyl bromide
α-Bromo-4′-methoxyacetophenone
Bromomethyl p-anisyl ketone
2-Bromo-1-(4-methoxyphenyl)-1-ethanone
2-(4-Methoxyphenyl)-2-oxoethyl bromide
ω-Bromo-p-methoxyacetophenone
Bromomethyl p-methoxyphenyl ketone
α-Bromo-4-methoxyacetophenone
Bromomethyl 4-methoxyphenyl ketone
4-Methoxy-2′-bromoacetophenone
NSC 129010
2-Bromo-1-[4-(methyloxy)phenyl]ethanone
1-(Bromoacetyl)-4-methoxybenzene
p-Methoxy-2-bromoacetophenone
2-Bromo-(4-methoxyphenyl)ethan-1-one
Identifiers:
SMILES:
COc1ccc(C(=O)CBr)cc1
InChI:
InChI=1S/C9H9BrO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3
Key Properties
Melting Point
72-73 °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 |
|---|
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(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 |
| Molar Refractivity | 51.11850000000002 | RDKit |
