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4-Benzyloxy-1-Bromo-2-Methylbenzene
CAS: 17671-75-9 | C14H13BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17671-75-9
Molecular Formula:
C14H13BrO
Molecular Mass:
277.16 g/mol
Names and Synonyms:
4-Benzyloxy-1-Bromo-2-Methylbenzene
Benzene, 1-bromo-2-methyl-4-(phenylmethoxy)-
Ether, benzyl 4-bromo-m-tolyl
1-Bromo-2-methyl-4-(phenylmethoxy)benzene
4-Bromo-3-methylphenyl benzyl ether
Benzyl 4-bromo-3-methylphenyl ether
4-Bromo-3-methyl-1-(benzyloxy)benzene
4-Benzyloxy-1-bromo-2-methylbenzene
Identifiers:
SMILES:
Cc1cc(OCc2ccccc2)ccc1Br
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
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 | 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 |
| Molar Refractivity | 69.65300000000003 | RDKit |
