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Molecule
2-Bromo-1,3-Dimethoxybenzene
CAS: 16932-45-9 · C8H9BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16932-45-9
- Molecular Formula
- C8H9BrO2
- Molecular Mass
- 217.06 g/mol
Identifiers
CAS Registry Number
16932-45-9
SMILES
COc1cccc(OC)c1Br
InChI Key
VHVYSMMZHORFKU-UHFFFAOYSA-N
InChI
InChI=1S/C8H9BrO2/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5H,1-2H3
Names and Synonyms
- 2-Bromo-1,3-Dimethoxybenzene Systematic Name
- Benzene, 2-bromo-1,3-dimethoxy- Synonym
- 2-Bromo-1,3-dimethoxybenzene Synonym
- 1-Bromo-2,6-dimethoxybenzene Synonym
- 2,6-Dimethoxybromobenzene Synonym
- 2-Bromo-3-methoxyanisole Synonym
- 1,3-Dimethoxy-2-bromobenzene 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 | |
| Canonical SMILES | BrC=1C(OC)=CC=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BrO2/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VHVYSMMZHORFKU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-95 °C | CAS Common Chemistry |
| Name | 2-Bromo-1,3-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 | 47.24600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 215.978591628 g/mol | RDKit |
| Boiling Point | 273 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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.
