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Molecule
2-Bromo-5-Methoxybenzyl Bromide
CAS: 19614-12-1 · C8H8Br2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19614-12-1
- Molecular Formula
- C8H8Br2O
- Molecular Mass
- 279.96 g/mol
Identifiers
CAS Registry Number
19614-12-1
SMILES
COc1ccc(Br)c(CBr)c1
InChI Key
MURVUTUZSUEIGI-UHFFFAOYSA-N
InChI
InChI=1S/C8H8Br2O/c1-11-7-2-3-8(10)6(4-7)5-9/h2-4H,5H2,1H3
Names and Synonyms
- 2-Bromo-5-Methoxybenzyl Bromide Systematic Name
- Benzene, 1-bromo-2-(bromomethyl)-4-methoxy- Synonym
- Anisole, 4-bromo-3-(bromomethyl)- Synonym
- 1-Bromo-2-(bromomethyl)-4-methoxybenzene Synonym
- 2-Bromo-5-methoxybenzyl bromide Synonym
- 4-Bromo-3-(bromomethyl)-1-methoxybenzene Synonym
- 5-Methoxy-2-bromobenzyl bromide Synonym
- 3-Methoxy-6-bromobenzyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.96 g/mol | CAS Common Chemistry |
| 279.95899999999995 g/mol | RDKit | |
| 279.959 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(OC)C=C1CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H8Br2O/c1-11-7-2-3-8(10)6(4-7)5-9/h2-4H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MURVUTUZSUEIGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85-87 °C | CAS Common Chemistry |
| Name | 2-Bromo-5-methoxybenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.3526000000000016 | RDKit |
| 3.3526 | RDKit | |
| 3.28 | chempirical lib | |
| Molar Refractivity | 53.32500000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 277.894189076 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.
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MW = 279.96 g/mol. Edit any field — others recompute live.
