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1,2-Dibromo-4,5-Dimethoxybenzene
CAS: 37895-73-1 | C8H8Br2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37895-73-1
Molecular Formula:
C8H8Br2O2
Molecular Mass:
295.96 g/mol
Names and Synonyms:
1,2-Dibromo-4,5-Dimethoxybenzene
Benzene, 1,2-dibromo-4,5-dimethoxy-
1,2-Dibromo-4,5-dimethoxybenzene
4,5-Dibromoveratrole
4,5-Dibromo-1,2-dimethoxybenzene
Identifiers:
SMILES:
COc1cc(Br)c(Br)cc1OC
InChI:
InChI=1S/C8H8Br2O2/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4H,1-2H3
Key Properties
Melting Point
92 °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 | 295.96 g/mol | CAS Common Chemistry |
| 295.958 g/mol | RDKit | |
| 293.88910369599995 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=C(OC)C(OC)=CC1Br | CAS Common Chemistry |
| InChI | InChI=1S/C8H8Br2O2/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZYCLQXMMFJREPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92 °C | CAS Common Chemistry |
| Name | 1,2-Dibromo-4,5-dimethoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.2288000000000014 | RDKit |
| Molar Refractivity | 54.94600000000002 | RDKit |
