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Molecule
2-Bromo-4,5-Dimethoxybenzyl Bromide
CAS: 53207-00-4 · C9H10Br2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53207-00-4
- Molecular Formula
- C9H10Br2O2
- Molecular Mass
- 309.99 g/mol
Identifiers
CAS Registry Number
53207-00-4
SMILES
COc1cc(Br)c(CBr)cc1OC
InChI Key
PAJNRELOTRXFAQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H10Br2O2/c1-12-8-3-6(5-10)7(11)4-9(8)13-2/h3-4H,5H2,1-2H3
Names and Synonyms
- 2-Bromo-4,5-Dimethoxybenzyl Bromide Synonym
- Benzene, 1-bromo-2-(bromomethyl)-4,5-dimethoxy- Synonym
- Veratrole, 4-bromo-5-(bromomethyl)- Synonym
- 1-Bromo-2-(bromomethyl)-4,5-dimethoxybenzene Synonym
- 1-Bromo-2-bromomethyl-4,5-dimethoxybenzene Synonym
- 2-Bromo-4,5-dimethoxybenzyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.99 g/mol | CAS Common Chemistry |
| 309.985 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=C(OC)C(OC)=CC1CBr | CAS Common Chemistry |
| InChI | InChI=1S/C9H10Br2O2/c1-12-8-3-6(5-10)7(11)4-9(8)13-2/h3-4H,5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PAJNRELOTRXFAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84.0-85.5 °C | CAS Common Chemistry |
| Name | 2-Bromo-4,5-dimethoxybenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.361200000000002 | RDKit |
| 3.3612 | RDKit | |
| 3.38 | chempirical lib | |
| Molar Refractivity | 59.877000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 307.90475375999995 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
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.
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MW = 309.99 g/mol. Edit any field — others recompute live.
