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Molecule
2,6-Dibromo-1,5-Naphthalenediol
CAS: 84-59-3 · C10H6Br2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84-59-3
- Molecular Formula
- C10H6Br2O2
- Molecular Mass
- 317.96 g/mol
Identifiers
CAS Registry Number
84-59-3
SMILES
Oc1c(Br)ccc2c(O)c(Br)ccc12
InChI Key
GHJUWGHWJYULLK-UHFFFAOYSA-N
InChI
InChI=1S/C10H6Br2O2/c11-7-3-1-5-6(10(7)14)2-4-8(12)9(5)13/h1-4,13-14H
Names and Synonyms
- 2,6-Dibromo-1,5-Naphthalenediol Synonym
- 1,5-Naphthalenediol, 2,6-dibromo- Synonym
- 2,6-Dibromo-1,5-naphthalenediol Synonym
- 2,6-Dibromo-1,5-dihydroxynaphthalene Synonym
- 1,5-Dihydroxy-2,6-dibromonaphthalene Synonym
- NSC 62684 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 317.96 g/mol | CAS Common Chemistry |
| 317.964 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 |
| 3.776 | RDKit | |
| Molar Refractivity | 62.67760000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 315.873453632 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 317.96 g/mol. Edit any field — others recompute live.
