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Molecule
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
Identifiers
CAS Registry Number
104224-63-7
SMILES
COc1ccc(Br)cc1C12CC3CC(CC(C3)C1)C2
InChI Key
QQAMHHZQONQBFZ-UHFFFAOYSA-N
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
Names and Synonyms
- 2-(1-Adamantyl)-4-Bromoanisole Systematic Name
- Tricyclo[3.3.1.13,7]decane, 1-(5-bromo-2-methoxyphenyl)- Synonym
- 1-(5-Bromo-2-methoxyphenyl)tricyclo[3.3.1.13,7]decane Synonym
- 2-Adamantyl-4-bromoanisole Synonym
- 2-(1-Adamantyl)-4-bromoanisole Synonym
- 2-(1-Adamantyl)-4-bromomethoxybenzene Synonym
- 1-Methoxy-2-(1-adamantyl)-4-bromobenzene Synonym
- 4-Bromo-2-(1-adamantyl)anisole Synonym
- 1-(5-Bromo-2-methoxyphenyl)adamantane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 321.26 g/mol | CAS Common Chemistry |
| 321.25800000000015 g/mol | RDKit | |
| 321.258 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 |
| 4.9255 | RDKit | |
| 5.29 | chempirical lib | |
| Molar Refractivity | 80.54400000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6471 | RDKit |
| 0.65 | chempirical lib | |
| Exact Mass | 320.077577392 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 321.26 g/mol. Edit any field — others recompute live.
