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3-Benzyloxybenzyl Bromide
CAS: 1700-31-8 | C14H13BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1700-31-8
Molecular Formula:
C14H13BrO
Molecular Mass:
277.16 g/mol
Names and Synonyms:
3-Benzyloxybenzyl Bromide
Benzene, 1-(bromomethyl)-3-(phenylmethoxy)-
Ether, benzyl α-bromo-m-tolyl
1-(Bromomethyl)-3-(phenylmethoxy)benzene
3-Benzyloxybenzyl bromide
1-Benzyloxy-3-bromomethylbenzene
Identifiers:
SMILES:
BrCc1cccc(OCc2ccccc2)c1
InChI:
InChI=1S/C14H13BrO/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h1-9H,10-11H2
Key Properties
Melting Point
54-55 °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 | 277.16 g/mol | CAS Common Chemistry |
| 277.161 g/mol | RDKit | |
| 276.014977136 g/mol | RDKit | |
| Canonical SMILES | BrCC=1C=CC=C(OCC=2C=CC=CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H13BrO/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h1-9H,10-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ITJWNXBZSFIJTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54-55 °C | CAS Common Chemistry |
| Name | 3-Benzyloxybenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 4.1605000000000025 | RDKit |
| Molar Refractivity | 69.84700000000004 | RDKit |
