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Molecule
2-Bromo-2′,5′-Dimethoxyacetophenone
CAS: 1204-21-3 · C10H11BrO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1204-21-3
- Molecular Formula
- C10H11BrO3
- Molecular Mass
- 259.10 g/mol
Identifiers
CAS Registry Number
1204-21-3
SMILES
COc1ccc(OC)c(C(=O)CBr)c1
InChI Key
RGQNFYVSEWDUEI-UHFFFAOYSA-N
InChI
InChI=1S/C10H11BrO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5H,6H2,1-2H3
Names and Synonyms
- 2-Bromo-2′,5′-Dimethoxyacetophenone Synonym
- Ethanone, 2-bromo-1-(2,5-dimethoxyphenyl)- Synonym
- Acetophenone, 2-bromo-2′,5′-dimethoxy- Synonym
- 2-Bromo-1-(2,5-dimethoxyphenyl)ethanone Synonym
- 2-Bromo-2′,5′-dimethoxyacetophenone Synonym
- α-Bromo-2,5-dimethoxyacetophenone Synonym
- 2,5-Dimethoxyphenacyl bromide Synonym
- ω-Bromo-2,5-dimethoxyacetophenone Synonym
- 2-Bromo-1-(2,5-dimethoxyphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.10 g/mol | CAS Common Chemistry |
| 259.09899999999993 g/mol | RDKit | |
| 259.099 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 |
| 2.2814 | RDKit | |
| 2.42 | chempirical lib | |
| Molar Refractivity | 57.670500000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 257.98915631200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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
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MW = 259.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11BrO3.
