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Molecule
4-Chloro-1-Naphthol
CAS: 604-44-4 · C10H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 604-44-4
- Molecular Formula
- C10H7ClO
- Molecular Mass
- 178.62 g/mol
Identifiers
CAS Registry Number
604-44-4
SMILES
Oc1ccc(Cl)c2ccccc12
InChI Key
LVSPDZAGCBEQAV-UHFFFAOYSA-N
InChI
InChI=1S/C10H7ClO/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,12H
Names and Synonyms
- 4-Chloro-1-Naphthol Synonym
- 1-Naphthalenol, 4-chloro- Synonym
- 1-Naphthol, 4-chloro- Synonym
- 4-Chloro-1-naphthalenol Synonym
- 4-Chloro-α-naphthol Synonym
- 4-Chloro-1-naphthol Synonym
- 1-Chloro-4-hydroxynaphthalene Synonym
- 1-Hydroxy-4-chloronaphthalene Synonym
- NSC 44345 Synonym
- 1-Chloro-4-naphthol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.62 g/mol | CAS Common Chemistry |
| 178.61800000000002 g/mol | RDKit | |
| 178.618 g/mol | RDKit | |
| 178.615 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(O)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7ClO/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,12H | CAS Common Chemistry |
| InChI Key | InChIKey=LVSPDZAGCBEQAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-118 °C | CAS Common Chemistry |
| Name | 4-Chloro-1-naphthol | 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 | 3.198800000000001 | RDKit |
| 3.1988 | RDKit | |
| Molar Refractivity | 50.62280000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 178.018542524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 178.62 g/mol. Edit any field — others recompute live.
