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Bromoveratrole
CAS: 2859-78-1 | C8H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2859-78-1
Molecular Formula:
C8H9BrO2
Molecular Mass:
217.06 g/mol
Names and Synonyms:
Bromoveratrole
Benzene, 4-bromo-1,2-dimethoxy-
Veratrole, 4-bromo-
4-Bromo-1,2-dimethoxybenzene
1-Bromo-3,4-dimethoxybenzene
4-Bromoveratrole
3,4-Dimethoxyphenyl bromide
3,4-Dimethoxybromobenzene
Bromoveratrole
4-Bromo-2-methoxyanisole
3,4-Dimethoxy-1-bromobenzene
NSC 36284
1,2-Dimethoxy-4-bromobenzene
Identifiers:
SMILES:
COc1ccc(Br)cc1OC
InChI:
InChI=1S/C8H9BrO2/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5H,1-2H3
Key Properties
Boiling Point
254.5 °C
CAS Common Chemistry
Melting Point
123 °C
CAS Common Chemistry
Density
1.51 g/cm³
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 | |
| Density | 1.51 g/cm³ | CAS Common Chemistry |
| 1.5068 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 254.5 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BrO2/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KBTMGSMZIKLAHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123 °C | CAS Common Chemistry |
| Name | Bromoveratrole | 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 |
