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Molecule
6-Bromo-2-Naphthalenol
CAS: 15231-91-1 · C10H7BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15231-91-1
- Molecular Formula
- C10H7BrO
- Molecular Mass
- 223.07 g/mol
Identifiers
CAS Registry Number
15231-91-1
SMILES
Oc1ccc2cc(Br)ccc2c1
InChI Key
YLDFTMJPQJXGSS-UHFFFAOYSA-N
InChI
InChI=1S/C10H7BrO/c11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1-6,12H
Names and Synonyms
- 6-Bromo-2-Naphthalenol Synonym
- 2-Naphthalenol, 6-bromo- Synonym
- 2-Naphthol, 6-bromo- Synonym
- 6-Bromo-2-naphthalenol Synonym
- 6-Bromo-β-naphthol Synonym
- 6-Bromo-2-naphthol Synonym
- 2-Bromo-6-hydroxynaphthalene Synonym
- 6-Bromo-2-hydroxynaphthalene Synonym
- 2-Hydroxy-6-bromonaphthalene Synonym
- 6-Hydroxy-2-bromonaphthalene Synonym
- 2-Bromo-6-naphthol Synonym
- 6-Bromo-2-naphthalinol Synonym
- NSC 17563 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.07 g/mol | CAS Common Chemistry |
| 223.069 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC2=CC(O)=CC=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7BrO/c11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1-6,12H | CAS Common Chemistry |
| InChI Key | InChIKey=YLDFTMJPQJXGSS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127-128 °C | CAS Common Chemistry |
| Name | 6-Bromo-2-naphthalenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.307900000000002 | RDKit |
| 3.3079 | RDKit | |
| Molar Refractivity | 53.312800000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 221.968026944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 223.07 g/mol. Edit any field — others recompute live.
