Back to Search
Molecule
2-Bromo-6-Methoxynaphthalene
CAS: 5111-65-9 · C11H9BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5111-65-9
- Molecular Formula
- C11H9BrO
- Molecular Mass
- 237.10 g/mol
Identifiers
CAS Registry Number
5111-65-9
SMILES
COc1ccc2cc(Br)ccc2c1
InChI Key
AYFJBMBVXWNYLT-UHFFFAOYSA-N
InChI
InChI=1S/C11H9BrO/c1-13-11-5-3-8-6-10(12)4-2-9(8)7-11/h2-7H,1H3
Names and Synonyms
- 2-Bromo-6-Methoxynaphthalene Systematic Name
- Naphthalene, 2-bromo-6-methoxy- Synonym
- 2-Bromo-6-methoxynaphthalene Synonym
- 6-Methoxy-2-bromonaphthalene Synonym
- 6-Bromo-2-methoxynaphthalene Synonym
- 2-Methoxy-6-bromonaphthalene Synonym
- NSC 3236 Synonym
- 6-Methoxynaphth-2-yl bromide 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 | BrC=1C=CC2=CC(OC)=CC=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9BrO/c1-13-11-5-3-8-6-10(12)4-2-9(8)7-11/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AYFJBMBVXWNYLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106-107 °C | CAS Common Chemistry |
| Name | 2-Bromo-6-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 | 58.200000000000024 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 | 180-182 °C @ 14 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
Convert
Quick conversion
MW = 237.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H9BrO.
