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2-Bromo-5-Methoxybenzyl Bromide
CAS: 19614-12-1 | C8H8Br2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19614-12-1
Molecular Formula:
C8H8Br2O
Molecular Mass:
279.96 g/mol
Names and Synonyms:
2-Bromo-5-Methoxybenzyl Bromide
Benzene, 1-bromo-2-(bromomethyl)-4-methoxy-
Anisole, 4-bromo-3-(bromomethyl)-
1-Bromo-2-(bromomethyl)-4-methoxybenzene
2-Bromo-5-methoxybenzyl bromide
4-Bromo-3-(bromomethyl)-1-methoxybenzene
5-Methoxy-2-bromobenzyl bromide
3-Methoxy-6-bromobenzyl bromide
Identifiers:
SMILES:
COc1ccc(Br)c(CBr)c1
InChI:
InChI=1S/C8H8Br2O/c1-11-7-2-3-8(10)6(4-7)5-9/h2-4H,5H2,1H3
Key Properties
Melting Point
85-87 °C
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 | 279.96 g/mol | CAS Common Chemistry |
| 279.95899999999995 g/mol | RDKit | |
| 277.894189076 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 |
| Molar Refractivity | 53.32500000000002 | RDKit |
