Back to Search
2-Bromo-4,5-Dimethoxybenzyl Bromide
CAS: 53207-00-4 | C9H10Br2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53207-00-4
Molecular Formula:
C9H10Br2O2
Molecular Mass:
309.99 g/mol
Names and Synonyms:
2-Bromo-4,5-Dimethoxybenzyl Bromide
Benzene, 1-bromo-2-(bromomethyl)-4,5-dimethoxy-
Veratrole, 4-bromo-5-(bromomethyl)-
1-Bromo-2-(bromomethyl)-4,5-dimethoxybenzene
1-Bromo-2-bromomethyl-4,5-dimethoxybenzene
2-Bromo-4,5-dimethoxybenzyl bromide
Identifiers:
SMILES:
COc1cc(Br)c(CBr)cc1OC
InChI:
InChI=1S/C9H10Br2O2/c1-12-8-3-6(5-10)7(11)4-9(8)13-2/h3-4H,5H2,1-2H3
Key Properties
Melting Point
84.0-85.5 °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 | 309.99 g/mol | CAS Common Chemistry |
| 309.985 g/mol | RDKit | |
| 307.90475375999995 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=C(OC)C(OC)=CC1CBr | CAS Common Chemistry |
| InChI | InChI=1S/C9H10Br2O2/c1-12-8-3-6(5-10)7(11)4-9(8)13-2/h3-4H,5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PAJNRELOTRXFAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84.0-85.5 °C | CAS Common Chemistry |
| Name | 2-Bromo-4,5-dimethoxybenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 3.361200000000002 | RDKit |
| Molar Refractivity | 59.877000000000024 | RDKit |
