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Molecule
1-Bromo-3,4,5-Trimethoxybenzene
CAS: 2675-79-8 · C9H11BrO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2675-79-8
- Molecular Formula
- C9H11BrO3
- Molecular Mass
- 247.09 g/mol
Identifiers
CAS Registry Number
2675-79-8
SMILES
COc1cc(Br)cc(OC)c1OC
InChI Key
XAOOZMATJDXDQJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H11BrO3/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5H,1-3H3
Names and Synonyms
- 1-Bromo-3,4,5-Trimethoxybenzene Synonym
- Benzene, 5-bromo-1,2,3-trimethoxy- Synonym
- 5-Bromo-1,2,3-trimethoxybenzene Synonym
- 5-Bromopyrogallol trimethyl ether Synonym
- 3,4,5-Trimethoxybromobenzene Synonym
- 3,4,5-Trimethoxyphenyl bromide Synonym
- 1-Bromo-3,4,5-trimethoxybenzene Synonym
- 3,4,5-Trimethoxy-1-bromobenzene Synonym
- 1,2,3-Trimethoxy-5-bromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.09 g/mol | CAS Common Chemistry |
| 247.08799999999997 g/mol | RDKit | |
| 247.088 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 |
| 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...
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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.
