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2-Bromo-2′,5′-Dimethoxyacetophenone
CAS: 1204-21-3 | C10H11BrO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1204-21-3
Molecular Formula:
C10H11BrO3
Molecular Mass:
259.10 g/mol
Names and Synonyms:
2-Bromo-2′,5′-Dimethoxyacetophenone
Ethanone, 2-bromo-1-(2,5-dimethoxyphenyl)-
Acetophenone, 2-bromo-2′,5′-dimethoxy-
2-Bromo-1-(2,5-dimethoxyphenyl)ethanone
2-Bromo-2′,5′-dimethoxyacetophenone
α-Bromo-2,5-dimethoxyacetophenone
2,5-Dimethoxyphenacyl bromide
ω-Bromo-2,5-dimethoxyacetophenone
2-Bromo-1-(2,5-dimethoxyphenyl)ethan-1-one
Identifiers:
SMILES:
COc1ccc(OC)c(C(=O)CBr)c1
InChI:
InChI=1S/C10H11BrO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5H,6H2,1-2H3
Key Properties
Melting Point
84-85 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 | 259.10 g/mol | CAS Common Chemistry |
| 259.09899999999993 g/mol | RDKit | |
| 257.98915631200003 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC(OC)=CC=C1OC)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C10H11BrO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5H,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RGQNFYVSEWDUEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84-85 °C | CAS Common Chemistry |
| Name | 2-Bromo-2′,5′-dimethoxyacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.2814000000000005 | RDKit |
| Molar Refractivity | 57.670500000000025 | RDKit |
