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Molecule
4-Benzyloxy-1-Bromo-2-Methylbenzene
CAS: 17671-75-9 · C14H13BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17671-75-9
- Molecular Formula
- C14H13BrO
- Molecular Mass
- 277.16 g/mol
Identifiers
CAS Registry Number
17671-75-9
SMILES
Cc1cc(OCc2ccccc2)ccc1Br
InChI Key
KOLLVAZFQFRSHI-UHFFFAOYSA-N
InChI
InChI=1S/C14H13BrO/c1-11-9-13(7-8-14(11)15)16-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
Names and Synonyms
- 4-Benzyloxy-1-Bromo-2-Methylbenzene Synonym
- Benzene, 1-bromo-2-methyl-4-(phenylmethoxy)- Synonym
- Ether, benzyl 4-bromo-m-tolyl Synonym
- 1-Bromo-2-methyl-4-(phenylmethoxy)benzene Synonym
- 4-Bromo-3-methylphenyl benzyl ether Synonym
- Benzyl 4-bromo-3-methylphenyl ether Synonym
- 4-Bromo-3-methyl-1-(benzyloxy)benzene Synonym
- 4-Benzyloxy-1-bromo-2-methylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.16 g/mol | CAS Common Chemistry |
| 277.161 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(OCC=2C=CC=CC2)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C14H13BrO/c1-11-9-13(7-8-14(11)15)16-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KOLLVAZFQFRSHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Benzyloxy-1-bromo-2-methylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 4.336520000000002 | RDKit |
| 4.3365 | RDKit | |
| Molar Refractivity | 69.65300000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 276.014977136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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.
External Resources
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MW = 277.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H13BrO.
