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Molecule
4-Methoxybenzyl Bromide
CAS: 2746-25-0 · C8H9BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2746-25-0
- Molecular Formula
- C8H9BrO
- Molecular Mass
- 201.06 g/mol
Identifiers
CAS Registry Number
2746-25-0
SMILES
COc1ccc(CBr)cc1
InChI Key
GIGRWGTZFONRKA-UHFFFAOYSA-N
InChI
InChI=1S/C8H9BrO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3
Names and Synonyms
- 4-Methoxybenzyl Bromide Systematic Name
- Benzene, 1-(bromomethyl)-4-methoxy- Synonym
- Anisole, p-(bromomethyl)- Synonym
- 1-(Bromomethyl)-4-methoxybenzene Synonym
- p-Methoxybenzyl bromide Synonym
- (4-Methoxyphenyl)methyl bromide Synonym
- p-(Bromomethyl)anisole Synonym
- 4-(Bromomethyl)anisole Synonym
- 4-Methoxybenzyl bromide Synonym
- 4-Methoxy-1-(bromomethyl)benzene Synonym
- 1,4-Methoxybromomethylbenzene Synonym
- (4-Bromomethylphenoxy)methane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.06 g/mol | CAS Common Chemistry |
| 201.063 g/mol | RDKit | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.395 g/cm3 @ 19 °C | CAS Common Chemistry | |
| Canonical SMILES | BrCC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BrO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GIGRWGTZFONRKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240 °C | CAS Common Chemistry |
| Name | 4-Methoxybenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.5901000000000005 | RDKit |
| 2.5901 | RDKit | |
| 2.52 | chempirical lib | |
| Molar Refractivity | 45.62500000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 199.983677008 g/mol | RDKit |
| Boiling Point | 129 °C @ 6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
0 ppm
| 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 = 201.06 g/mol; density = 1.400 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9BrO.
