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1-Bromo-3,4,5-Trimethoxybenzene
CAS: 2675-79-8 | C9H11BrO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2675-79-8
Molecular Formula:
C9H11BrO3
Molecular Mass:
247.09 g/mol
Names and Synonyms:
1-Bromo-3,4,5-Trimethoxybenzene
Benzene, 5-bromo-1,2,3-trimethoxy-
5-Bromo-1,2,3-trimethoxybenzene
5-Bromopyrogallol trimethyl ether
3,4,5-Trimethoxybromobenzene
3,4,5-Trimethoxyphenyl bromide
1-Bromo-3,4,5-trimethoxybenzene
3,4,5-Trimethoxy-1-bromobenzene
1,2,3-Trimethoxy-5-bromobenzene
Identifiers:
SMILES:
COc1cc(Br)cc(OC)c1OC
InChI:
InChI=1S/C9H11BrO3/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5H,1-3H3
Key Properties
Melting Point
112 °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 | 247.09 g/mol | CAS Common Chemistry |
| 247.08799999999997 g/mol | RDKit | |
| 245.989156312 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=C(OC)C(OC)=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11BrO3/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XAOOZMATJDXDQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112 °C | CAS Common Chemistry |
| Name | 1-Bromo-3,4,5-trimethoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 2.4749000000000008 | RDKit |
| Molar Refractivity | 53.79800000000002 | RDKit |
