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2-Bromo-1,3-Dimethoxybenzene
CAS: 16932-45-9 | C8H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16932-45-9
Molecular Formula:
C8H9BrO2
Molecular Mass:
217.06 g/mol
Names and Synonyms:
2-Bromo-1,3-Dimethoxybenzene
Benzene, 2-bromo-1,3-dimethoxy-
2-Bromo-1,3-dimethoxybenzene
1-Bromo-2,6-dimethoxybenzene
2,6-Dimethoxybromobenzene
2-Bromo-3-methoxyanisole
1,3-Dimethoxy-2-bromobenzene
Identifiers:
SMILES:
COc1cccc(OC)c1Br
InChI:
InChI=1S/C8H9BrO2/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5H,1-2H3
Key Properties
Boiling Point
273 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
94-95 °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 | 273 °C @ Press: 760 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 47.24600000000002 | RDKit |
