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Molecule
2-(4-Bromophenoxy)Tetrahydro-2H-Pyran
CAS: 36603-49-3 · C11H13BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36603-49-3
- Molecular Formula
- C11H13BrO2
- Molecular Mass
- 257.13 g/mol
Identifiers
CAS Registry Number
36603-49-3
SMILES
Brc1ccc(OC2CCCCO2)cc1
InChI Key
MXDQGXMBJCGRCB-UHFFFAOYSA-N
InChI
InChI=1S/C11H13BrO2/c12-9-4-6-10(7-5-9)14-11-3-1-2-8-13-11/h4-7,11H,1-3,8H2
Names and Synonyms
- 2-(4-Bromophenoxy)Tetrahydro-2H-Pyran Systematic Name
- 2H-Pyran, 2-(4-bromophenoxy)tetrahydro- Synonym
- Pyran, 2-(p-bromophenoxy)tetrahydro- Synonym
- 2-(4-Bromophenoxy)tetrahydro-2H-pyran Synonym
- p-Bromotetrahydro-2-(pyranyloxy)benzene Synonym
- p-(2-Tetrahydropyranyloxy)phenyl bromide Synonym
- 4-(2-Tetrahydropyranyloxy)phenyl bromide Synonym
- 4-Bromophenyl 2-tetrahydropyranyl ether Synonym
- p-(Tetrahydropyranyloxy)phenyl bromide Synonym
- 4-(2-Tetrahydropyranyloxy)bromobenzene Synonym
- 2-(4-Bromophenoxy)tetrahydropyran Synonym
- 2-(4-Bromophenoxy)-2H-tetrahydropyran Synonym
- 4-Bromophenyl THP ether Synonym
- 1-Bromo-4-[(tetrahydro-2H-pyran-2-yl)oxy]benzene Synonym
- 2-(4-Bromophenoxy)oxane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.13 g/mol | CAS Common Chemistry |
| 257.1269999999999 g/mol | RDKit | |
| 257.127 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(OC2OCCCC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13BrO2/c12-9-4-6-10(7-5-9)14-11-3-1-2-8-13-11/h4-7,11H,1-3,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MXDQGXMBJCGRCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57-57.5 °C | CAS Common Chemistry |
| Name | 2-(4-Bromophenoxy)tetrahydro-2H-pyran | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 3.3545000000000016 | RDKit |
| 3.3545 | RDKit | |
| 3.15 | chempirical lib | |
| Molar Refractivity | 58.36100000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 256.009891756 g/mol | RDKit |
| Boiling Point | 109 °C @ 0.26 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
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MW = 257.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13BrO2.
