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Molecule
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
Identifiers
CAS Registry Number
1131-40-4
SMILES
COc1cc(OC)c(Br)c(OC)c1
InChI Key
BPWYNWSOQOXOPI-UHFFFAOYSA-N
InChI
InChI=1S/C9H11BrO3/c1-11-6-4-7(12-2)9(10)8(5-6)13-3/h4-5H,1-3H3
Names and Synonyms
- 2-Bromo-1,3,5-Trimethoxybenzene Systematic Name
- Benzene, 2-bromo-1,3,5-trimethoxy- Synonym
- 2-Bromo-1,3,5-trimethoxybenzene Synonym
- Bromophloroglucinol trimethyl ether Synonym
- 1-Bromo-2,4,6-trimethoxybenzene Synonym
- NSC 151970 Synonym
- 4-Bromo-1,3,5-trimethoxybenzene Synonym
- 2,4,6-Trimethoxy-1-bromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.09 g/mol | CAS Common Chemistry |
| 247.088 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 |
| 2.33 | chempirical lib | |
| Molar Refractivity | 53.79800000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 245.989156312 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 247.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11BrO3.
