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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
Names and Synonyms:
2-Bromo-6-Methoxynaphthalene
Naphthalene, 2-bromo-6-methoxy-
2-Bromo-6-methoxynaphthalene
6-Methoxy-2-bromonaphthalene
6-Bromo-2-methoxynaphthalene
2-Methoxy-6-bromonaphthalene
NSC 3236
6-Methoxynaphth-2-yl bromide
Identifiers:
SMILES:
COc1ccc2cc(Br)ccc2c1
InChI:
InChI=1S/C11H9BrO/c1-13-11-5-3-8-6-10(12)4-2-9(8)7-11/h2-7H,1H3
Key Properties
Boiling Point
180-182 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
106-107 °C
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 | 237.10 g/mol | CAS Common Chemistry |
| 237.09599999999998 g/mol | RDKit | |
| 235.983677008 g/mol | RDKit | |
| Boiling Point | 180-182 °C @ Press: 14 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 58.200000000000024 | RDKit |
