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1,6-Dibromo-2-Naphthalenol
CAS: 16239-18-2 | C10H6Br2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16239-18-2
Molecular Formula:
C10H6Br2O
Molecular Mass:
301.97 g/mol
Names and Synonyms:
1,6-Dibromo-2-Naphthalenol
2-Naphthalenol, 1,6-dibromo-
2-Naphthol, 1,6-dibromo-
1,6-Dibromo-2-naphthalenol
1,6-Dibromo-β-naphthol
1,6-Dibromo-2-naphthol
1,6-Dibromo-2-hydroxynaphthalene
2-Hydroxy-1,6-dibromonaphthalene
NSC 9870
Identifiers:
SMILES:
Oc1ccc2cc(Br)ccc2c1Br
InChI:
InChI=1S/C10H6Br2O/c11-7-2-3-8-6(5-7)1-4-9(13)10(8)12/h1-5,13H
Key Properties
Melting Point
106 °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 | 301.97 g/mol | CAS Common Chemistry |
| 301.965 g/mol | RDKit | |
| 299.878539012 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C2C(Br)=C(O)C=CC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6Br2O/c11-7-2-3-8-6(5-7)1-4-9(13)10(8)12/h1-5,13H | CAS Common Chemistry |
| InChI Key | InChIKey=VKESFYLPKHQOOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106 °C | CAS Common Chemistry |
| Name | 1,6-Dibromo-2-naphthalenol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 4.070400000000001 | RDKit |
| Molar Refractivity | 61.01280000000002 | RDKit |
