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2,6-Dibromo-1,5-Naphthalenediol
CAS: 84-59-3 | C10H6Br2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84-59-3
Molecular Formula:
C10H6Br2O2
Molecular Mass:
317.96 g/mol
Names and Synonyms:
2,6-Dibromo-1,5-Naphthalenediol
1,5-Naphthalenediol, 2,6-dibromo-
2,6-Dibromo-1,5-naphthalenediol
2,6-Dibromo-1,5-dihydroxynaphthalene
1,5-Dihydroxy-2,6-dibromonaphthalene
NSC 62684
Identifiers:
SMILES:
Oc1c(Br)ccc2c(O)c(Br)ccc12
InChI:
InChI=1S/C10H6Br2O2/c11-7-3-1-5-6(10(7)14)2-4-8(12)9(5)13/h1-4,13-14H
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 | 317.96 g/mol | CAS Common Chemistry |
| 317.964 g/mol | RDKit | |
| 315.873453632 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC2=C(O)C(Br)=CC=C2C1O | CAS Common Chemistry |
| InChI | InChI=1S/C10H6Br2O2/c11-7-3-1-5-6(10(7)14)2-4-8(12)9(5)13/h1-4,13-14H | CAS Common Chemistry |
| InChI Key | InChIKey=GHJUWGHWJYULLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Dibromo-1,5-naphthalenediol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 3.7760000000000007 | RDKit |
| Molar Refractivity | 62.67760000000003 | RDKit |
