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Molecule
3,5-Dimethoxybenzyl Bromide
CAS: 877-88-3 · C9H11BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 877-88-3
- Molecular Formula
- C9H11BrO2
- Molecular Mass
- 231.09 g/mol
Identifiers
CAS Registry Number
877-88-3
SMILES
COc1cc(CBr)cc(OC)c1
InChI Key
BTHIGJGJAPYFSJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H11BrO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,6H2,1-2H3
Names and Synonyms
- 3,5-Dimethoxybenzyl Bromide Systematic Name
- Benzene, 1-(bromomethyl)-3,5-dimethoxy- Synonym
- Toluene, α-bromo-3,5-dimethoxy- Synonym
- 1-(Bromomethyl)-3,5-dimethoxybenzene Synonym
- 3,5-Dimethoxybenzyl bromide Synonym
- 5-(Bromomethyl)-1,3-dimethoxybenzene Synonym
- α-Bromo-3,5-dimethoxytoluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.09 g/mol | CAS Common Chemistry |
| 231.089 g/mol | RDKit | |
| Canonical SMILES | BrCC=1C=C(OC)C=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11BrO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BTHIGJGJAPYFSJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71-72 °C | CAS Common Chemistry |
| Name | 3,5-Dimethoxybenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.598700000000001 | RDKit |
| 2.5987 | RDKit | |
| 2.62 | chempirical lib | |
| Molar Refractivity | 52.17700000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 229.994241692 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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200 ppm
180
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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 = 231.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11BrO2.
