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Molecule
1-(Benzyloxy)-4-Bromobenzene
CAS: 6793-92-6 · C13H11BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6793-92-6
- Molecular Formula
- C13H11BrO
- Molecular Mass
- 263.13 g/mol
Identifiers
CAS Registry Number
6793-92-6
SMILES
Brc1ccc(OCc2ccccc2)cc1
InChI Key
OUQSGILAXUXMGI-UHFFFAOYSA-N
InChI
InChI=1S/C13H11BrO/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9H,10H2
Names and Synonyms
- 1-(Benzyloxy)-4-Bromobenzene Synonym
- Benzene, 1-bromo-4-(phenylmethoxy)- Synonym
- Ether, benzyl p-bromophenyl Synonym
- 1-Bromo-4-(phenylmethoxy)benzene Synonym
- p-Bromophenyl benzyl ether Synonym
- 4-(Benzyloxy)bromobenzene Synonym
- 1-(Benzyloxy)-4-bromobenzene Synonym
- Benzyl p-bromophenyl ether Synonym
- Benzyl 4-bromophenyl ether Synonym
- p-(Benzyloxy)bromobenzene Synonym
- p-(Benzyloxy)phenyl bromide Synonym
- 1-Bromo-4-(benzyloxy)benzene Synonym
- 4-Benzyloxy-1-bromobenzene Synonym
- 1-Bromo-4-[(phenylmethyl)oxy]benzene Synonym
- 4-Bromophenyl benzyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.13 g/mol | CAS Common Chemistry |
| 263.13399999999996 g/mol | RDKit | |
| 263.134 g/mol | RDKit | |
| 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 |
| 4.0281 | RDKit | |
| Molar Refractivity | 64.91600000000003 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 | 164-186 °C @ 7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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.
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MW = 263.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H11BrO.
