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Molecule
1-Bromo-2,5-Dimethoxybenzene
CAS: 25245-34-5 · C8H9BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25245-34-5
- Molecular Formula
- C8H9BrO2
- Molecular Mass
- 217.06 g/mol
Identifiers
CAS Registry Number
25245-34-5
SMILES
COc1ccc(OC)c(Br)c1
InChI Key
DWCGNRKFLRLWCJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H9BrO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3
Names and Synonyms
- 1-Bromo-2,5-Dimethoxybenzene Systematic Name
- Benzene, 2-bromo-1,4-dimethoxy- Synonym
- 2-Bromo-1,4-dimethoxybenzene Synonym
- 2,5-Dimethoxyphenyl bromide Synonym
- 1-Bromo-2,5-dimethoxybenzene Synonym
- 2,5-Dimethoxybromobenzene Synonym
- 2-Bromo-4-methoxyanisole Synonym
- NSC 159052 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.06 g/mol | CAS Common Chemistry |
| 217.06199999999998 g/mol | RDKit | |
| 217.062 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 |
| 2.4663 | RDKit | |
| 2.23 | chempirical lib | |
| Molar Refractivity | 47.246000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 215.978591628 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 217.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9BrO2.
