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1-Benzyloxy-3-Bromobenzene
CAS: 53087-13-1 | C13H11BrO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
53087-13-1
Molecular Formula:
C13H11BrO
Molecular Mass:
263.13 g/mol
Names and Synonyms:
1-Benzyloxy-3-Bromobenzene
Benzene, 1-bromo-3-(phenylmethoxy)-
Ether, benzyl m-bromophenyl
1-Bromo-3-(phenylmethoxy)benzene
3-Benzyloxybromobenzene
3-Bromophenyl benzyl ether
1-Benzyloxy-3-bromobenzene
Benzyl 3-bromophenyl ether
3-(Benzyloxy)-1-bromobenzene
1-Bromo-3-benzyloxybenzene
1-Bromo-3-[(phenylmethyl)oxy]benzene
3-Bromophenyl phenylmethyl ether
m-Bromophenyl benzyl ether
Identifiers:
SMILES:
Brc1cccc(OCc2ccccc2)c1
InChI:
InChI=1S/C13H11BrO/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9H,10H2
Key Properties
Melting Point
59-63 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 |
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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 | 263.13 g/mol | CAS Common Chemistry |
| 263.13399999999996 g/mol | RDKit | |
| 261.999327072 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=CC(OCC=2C=CC=CC2)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H11BrO/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HVWZMGZBJCJDOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59-63 °C | CAS Common Chemistry |
| Name | 1-Benzyloxy-3-bromobenzene | 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 | 4.028100000000002 | RDKit |
| Molar Refractivity | 64.91600000000003 | RDKit |
