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2-Bromo-1,3,5-Trimethoxybenzene
CAS: 1131-40-4 | C9H11BrO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1131-40-4
Molecular Formula:
C9H11BrO3
Molecular Mass:
247.09 g/mol
Names and Synonyms:
2-Bromo-1,3,5-Trimethoxybenzene
Benzene, 2-bromo-1,3,5-trimethoxy-
2-Bromo-1,3,5-trimethoxybenzene
Bromophloroglucinol trimethyl ether
1-Bromo-2,4,6-trimethoxybenzene
NSC 151970
4-Bromo-1,3,5-trimethoxybenzene
2,4,6-Trimethoxy-1-bromobenzene
Identifiers:
SMILES:
COc1cc(OC)c(Br)c(OC)c1
InChI:
InChI=1S/C9H11BrO3/c1-11-6-4-7(12-2)9(10)8(5-6)13-3/h4-5H,1-3H3
Key Properties
Melting Point
97-99 °C @ Solvent: Ethanol, Water
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 |
| 247.088 g/mol | RDKit | |
| 245.989156312 g/mol | RDKit | |
| Canonical SMILES | BrC=1C(OC)=CC(OC)=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H11BrO3/c1-11-6-4-7(12-2)9(10)8(5-6)13-3/h4-5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BPWYNWSOQOXOPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97-99 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | 2-Bromo-1,3,5-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 | 2.4749 | RDKit |
| Molar Refractivity | 53.79800000000002 | RDKit |
