Back to Search
Molecule
3-Phenoxybenzyl Bromide
CAS: 51632-16-7 · C13H11BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51632-16-7
- Molecular Formula
- C13H11BrO
- Molecular Mass
- 263.13 g/mol
Identifiers
CAS Registry Number
51632-16-7
SMILES
BrCc1cccc(Oc2ccccc2)c1
InChI Key
UJUNUASMYSTBSK-UHFFFAOYSA-N
InChI
InChI=1S/C13H11BrO/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9H,10H2
Names and Synonyms
- 3-Phenoxybenzyl Bromide Systematic Name
- Benzene, 1-(bromomethyl)-3-phenoxy- Synonym
- 1-(Bromomethyl)-3-phenoxybenzene Synonym
- 3-Phenoxybenzyl bromide Synonym
- m-Phenoxybenzyl bromide Synonym
- α-Bromo-m-tolyl phenyl ether Synonym
- m-(Bromomethyl)phenyl phenyl ether Synonym
- 3-Phenoxy-α-bromotoluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.13 g/mol | CAS Common Chemistry |
| 263.134 g/mol | RDKit | |
| Canonical SMILES | BrCC=1C=CC=C(OC=2C=CC=CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H11BrO/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UJUNUASMYSTBSK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Phenoxybenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 4.373800000000003 | RDKit |
| 4.3738 | RDKit | |
| Molar Refractivity | 65.58900000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 261.999327072 g/mol | RDKit |
| Boiling Point | 52 °C @ 0.4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 263.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H11BrO.
