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Molecule
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
Identifiers
CAS Registry Number
16239-18-2
SMILES
Oc1ccc2cc(Br)ccc2c1Br
InChI Key
VKESFYLPKHQOOA-UHFFFAOYSA-N
InChI
InChI=1S/C10H6Br2O/c11-7-2-3-8-6(5-7)1-4-9(13)10(8)12/h1-5,13H
Names and Synonyms
- 1,6-Dibromo-2-Naphthalenol Synonym
- 2-Naphthalenol, 1,6-dibromo- Synonym
- 2-Naphthol, 1,6-dibromo- Synonym
- 1,6-Dibromo-2-naphthalenol Synonym
- 1,6-Dibromo-β-naphthol Synonym
- 1,6-Dibromo-2-naphthol Synonym
- 1,6-Dibromo-2-hydroxynaphthalene Synonym
- 2-Hydroxy-1,6-dibromonaphthalene Synonym
- NSC 9870 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.97 g/mol | CAS Common Chemistry |
| 301.965 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 |
| 4.0704 | RDKit | |
| Molar Refractivity | 61.01280000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 299.878539012 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 301.97 g/mol. Edit any field — others recompute live.
