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2-(1-Adamantyl)-4-Bromoanisole
CAS: 104224-63-7 | C17H21BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104224-63-7
Molecular Formula:
C17H21BrO
Molecular Mass:
321.26 g/mol
Names and Synonyms:
2-(1-Adamantyl)-4-Bromoanisole
Tricyclo[3.3.1.13,7]decane, 1-(5-bromo-2-methoxyphenyl)-
1-(5-Bromo-2-methoxyphenyl)tricyclo[3.3.1.13,7]decane
2-Adamantyl-4-bromoanisole
2-(1-Adamantyl)-4-bromoanisole
2-(1-Adamantyl)-4-bromomethoxybenzene
1-Methoxy-2-(1-adamantyl)-4-bromobenzene
4-Bromo-2-(1-adamantyl)anisole
1-(5-Bromo-2-methoxyphenyl)adamantane
Identifiers:
SMILES:
COc1ccc(Br)cc1C12CC3CC(CC(C3)C1)C2
InChI:
InChI=1S/C17H21BrO/c1-19-16-3-2-14(18)7-15(16)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13H,4-6,8-10H2,1H3
Key Properties
Melting Point
138-139 °C @ Solvent: Ethyl acetate
CAS Common Chemistry
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 | 321.26 g/mol | CAS Common Chemistry |
| 321.25800000000015 g/mol | RDKit | |
| 320.077577392 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(OC)C(=C1)C23CC4CC(CC(C4)C2)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H21BrO/c1-19-16-3-2-14(18)7-15(16)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13H,4-6,8-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QQAMHHZQONQBFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138-139 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 2-(1-Adamantyl)-4-bromoanisole | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 4.925500000000004 | RDKit |
| Molar Refractivity | 80.54400000000004 | RDKit |
