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Molecule
1-Bromo-2-Methoxynaphthalene
CAS: 3401-47-6 · C11H9BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3401-47-6
- Molecular Formula
- C11H9BrO
- Molecular Mass
- 237.10 g/mol
Identifiers
CAS Registry Number
3401-47-6
SMILES
COc1ccc2ccccc2c1Br
InChI Key
XNIGURFWNPLWJM-UHFFFAOYSA-N
InChI
InChI=1S/C11H9BrO/c1-13-10-7-6-8-4-2-3-5-9(8)11(10)12/h2-7H,1H3
Names and Synonyms
- 1-Bromo-2-Methoxynaphthalene Systematic Name
- Naphthalene, 1-bromo-2-methoxy- Synonym
- 1-Bromo-2-methoxynaphthalene Synonym
- 1-Bromo-2-naphthyl methyl ether Synonym
- NSC 110660 Synonym
- 2-Methoxy-1-bromonaphthalene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.10 g/mol | CAS Common Chemistry |
| 237.09599999999998 g/mol | RDKit | |
| 237.096 g/mol | RDKit | |
| Canonical SMILES | BrC1=C(OC)C=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9BrO/c1-13-10-7-6-8-4-2-3-5-9(8)11(10)12/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XNIGURFWNPLWJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 1-Bromo-2-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 | 190-192 °C @ 22 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.
