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4-Methoxybenzyl Bromide
CAS: 2746-25-0 | C8H9BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2746-25-0
Molecular Formula:
C8H9BrO
Molecular Mass:
201.06 g/mol
Names and Synonyms:
4-Methoxybenzyl Bromide
Benzene, 1-(bromomethyl)-4-methoxy-
Anisole, p-(bromomethyl)-
1-(Bromomethyl)-4-methoxybenzene
p-Methoxybenzyl bromide
(4-Methoxyphenyl)methyl bromide
p-(Bromomethyl)anisole
4-(Bromomethyl)anisole
4-Methoxybenzyl bromide
4-Methoxy-1-(bromomethyl)benzene
1,4-Methoxybromomethylbenzene
(4-Bromomethylphenoxy)methane
Identifiers:
SMILES:
COc1ccc(CBr)cc1
InChI:
InChI=1S/C8H9BrO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3
Key Properties
Boiling Point
129 °C @ Press: 6 Torr
CAS Common Chemistry
Melting Point
240 °C
CAS Common Chemistry
Density
1.40 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.06 g/mol | CAS Common Chemistry |
| 201.063 g/mol | RDKit | |
| 199.983677008 g/mol | RDKit | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.395 g/cm3 @ Temp: 19 °C | CAS Common Chemistry | |
| Boiling Point | 129 °C @ Press: 6 Torr | 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 |
| Molar Refractivity | 45.62500000000002 | RDKit |
