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Molecule
1,2-Dibromo-4,5-Dimethoxybenzene
CAS: 37895-73-1 · C8H8Br2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37895-73-1
- Molecular Formula
- C8H8Br2O2
- Molecular Mass
- 295.96 g/mol
Identifiers
CAS Registry Number
37895-73-1
SMILES
COc1cc(Br)c(Br)cc1OC
InChI Key
ZYCLQXMMFJREPJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H8Br2O2/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4H,1-2H3
Names and Synonyms
- 1,2-Dibromo-4,5-Dimethoxybenzene Synonym
- Benzene, 1,2-dibromo-4,5-dimethoxy- Synonym
- 1,2-Dibromo-4,5-dimethoxybenzene Synonym
- 4,5-Dibromoveratrole Synonym
- 4,5-Dibromo-1,2-dimethoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.96 g/mol | CAS Common Chemistry |
| 295.958 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 |
| 3.2288 | RDKit | |
| 2.99 | chempirical lib | |
| Molar Refractivity | 54.94600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 293.88910369599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 295.96 g/mol. Edit any field — others recompute live.
