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Molecule
1-Bromo-4-Methoxynaphthalene
CAS: 5467-58-3 · C11H9BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5467-58-3
- Molecular Formula
- C11H9BrO
- Molecular Mass
- 237.10 g/mol
Identifiers
CAS Registry Number
5467-58-3
SMILES
COc1ccc(Br)c2ccccc12
InChI Key
XURSAEHRFFSJED-UHFFFAOYSA-N
InChI
InChI=1S/C11H9BrO/c1-13-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3
Names and Synonyms
- 1-Bromo-4-Methoxynaphthalene Systematic Name
- Naphthalene, 1-bromo-4-methoxy- Synonym
- 1-Bromo-4-methoxynaphthalene Synonym
- 4-Bromo-1-methoxynaphthalene Synonym
- 1-Methoxy-4-bromonaphthalene Synonym
- 4-Methoxy-1-bromonaphthalene Synonym
- NSC 25655 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.10 g/mol | CAS Common Chemistry |
| 237.096 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(OC)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9BrO/c1-13-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XURSAEHRFFSJED-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195-196 °C | CAS Common Chemistry |
| Name | 1-Bromo-4-methoxynaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.6109000000000018 | RDKit |
| 3.6109 | RDKit | |
| Molar Refractivity | 58.20000000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 235.983677008 g/mol | RDKit |
| Boiling Point | 181 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 237.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H9BrO.
