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1-(Benzyloxy)-4-Bromobenzene
CAS: 6793-92-6 | C13H11BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6793-92-6
Molecular Formula:
C13H11BrO
Molecular Mass:
263.13 g/mol
Names and Synonyms:
1-(Benzyloxy)-4-Bromobenzene
Benzene, 1-bromo-4-(phenylmethoxy)-
Ether, benzyl p-bromophenyl
1-Bromo-4-(phenylmethoxy)benzene
p-Bromophenyl benzyl ether
4-(Benzyloxy)bromobenzene
1-(Benzyloxy)-4-bromobenzene
Benzyl p-bromophenyl ether
Benzyl 4-bromophenyl ether
p-(Benzyloxy)bromobenzene
p-(Benzyloxy)phenyl bromide
1-Bromo-4-(benzyloxy)benzene
4-Benzyloxy-1-bromobenzene
1-Bromo-4-[(phenylmethyl)oxy]benzene
4-Bromophenyl benzyl ether
Identifiers:
SMILES:
Brc1ccc(OCc2ccccc2)cc1
InChI:
InChI=1S/C13H11BrO/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9H,10H2
Key Properties
Boiling Point
164-186 °C @ Press: 7 Torr
CAS Common Chemistry
Melting Point
64-65 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 | |
| Boiling Point | 164-186 °C @ Press: 7 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(OCC=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H11BrO/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OUQSGILAXUXMGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64-65 °C | CAS Common Chemistry |
| Name | 1-(Benzyloxy)-4-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 |
