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Molecule
2,4-Dichloro-1-Naphthol
CAS: 2050-76-2 · C10H6Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2050-76-2
- Molecular Formula
- C10H6Cl2O
- Molecular Mass
- 213.06 g/mol
Identifiers
CAS Registry Number
2050-76-2
SMILES
Oc1c(Cl)cc(Cl)c2ccccc12
InChI Key
HVLJEMXDXOTWLV-UHFFFAOYSA-N
InChI
InChI=1S/C10H6Cl2O/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,13H
Names and Synonyms
- 2,4-Dichloro-1-Naphthol Synonym
- 1-Naphthalenol, 2,4-dichloro- Synonym
- 1-Naphthol, 2,4-dichloro- Synonym
- 2,4-Dichloro-1-naphthalenol Synonym
- 2,4-Dichloro-1-naphthol Synonym
- 2,4-Dichloronaphthol Synonym
- 2,4-Dichloro-α-naphthol Synonym
- NSC 6322 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.06 g/mol | CAS Common Chemistry |
| 213.063 g/mol | RDKit | |
| 213.057 g/mol | chempirical lib | |
| Boiling Point | 180 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=C(Cl)C=2C=CC=CC2C1O | CAS Common Chemistry |
| InChI | InChI=1S/C10H6Cl2O/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,13H | CAS Common Chemistry |
| InChI Key | InChIKey=HVLJEMXDXOTWLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107.5 °C | CAS Common Chemistry |
| Name | 2,4-Dichloro-1-naphthol | 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 | 3.8522000000000007 | RDKit |
| 3.8522 | RDKit | |
| Molar Refractivity | 55.63280000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 211.979570172 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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20
0 ppm
| 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 = 213.06 g/mol. Edit any field — others recompute live.
