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1-Bromo-2,5-Dimethoxybenzene
CAS: 25245-34-5 | C8H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25245-34-5
Molecular Formula:
C8H9BrO2
Molecular Mass:
217.06 g/mol
Names and Synonyms:
1-Bromo-2,5-Dimethoxybenzene
Benzene, 2-bromo-1,4-dimethoxy-
2-Bromo-1,4-dimethoxybenzene
2,5-Dimethoxyphenyl bromide
1-Bromo-2,5-dimethoxybenzene
2,5-Dimethoxybromobenzene
2-Bromo-4-methoxyanisole
NSC 159052
Identifiers:
SMILES:
COc1ccc(OC)c(Br)c1
InChI:
InChI=1S/C8H9BrO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3
Key Properties
Boiling Point
252-258 °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 | 217.06 g/mol | CAS Common Chemistry |
| 217.06199999999998 g/mol | RDKit | |
| 215.978591628 g/mol | RDKit | |
| Boiling Point | 252-258 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC(OC)=CC=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BrO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DWCGNRKFLRLWCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-2,5-dimethoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.4663000000000004 | RDKit |
| Molar Refractivity | 47.246000000000016 | RDKit |
