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2-Bromo-1-(2,4-Dimethoxyphenyl)Ethanone
CAS: 60965-26-6 | C10H11BrO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60965-26-6
Molecular Formula:
C10H11BrO3
Molecular Mass:
259.10 g/mol
Names and Synonyms:
2-Bromo-1-(2,4-Dimethoxyphenyl)Ethanone
Ethanone, 2-bromo-1-(2,4-dimethoxyphenyl)-
2-Bromo-1-(2,4-dimethoxyphenyl)ethanone
2-Bromo-2′,4′-dimethoxyacetophenone
2,4-Dimethoxyphenacyl bromide
NSC 158566
2-Bromo-1-(2,4-dimethoxyphenyl)ethan-1-one
Identifiers:
SMILES:
COc1ccc(C(=O)CBr)c(OC)c1
InChI:
InChI=1S/C10H11BrO3/c1-13-7-3-4-8(9(12)6-11)10(5-7)14-2/h3-5H,6H2,1-2H3
Key Properties
Melting Point
101-102 °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 | 259.10 g/mol | CAS Common Chemistry |
| 259.09899999999993 g/mol | RDKit | |
| 257.98915631200003 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OC)C=C1OC)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C10H11BrO3/c1-13-7-3-4-8(9(12)6-11)10(5-7)14-2/h3-5H,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PKVBZABQCCQHLD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101-102 °C | CAS Common Chemistry |
| Name | 2-Bromo-1-(2,4-dimethoxyphenyl)ethanone | 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 |
