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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
Names and Synonyms:
4-Chloro-1-Naphthol
1-Naphthalenol, 4-chloro-
1-Naphthol, 4-chloro-
4-Chloro-1-naphthalenol
4-Chloro-α-naphthol
4-Chloro-1-naphthol
1-Chloro-4-hydroxynaphthalene
1-Hydroxy-4-chloronaphthalene
NSC 44345
1-Chloro-4-naphthol
Identifiers:
SMILES:
Oc1ccc(Cl)c2ccccc12
InChI:
InChI=1S/C10H7ClO/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,12H
Key Properties
Melting Point
117-118 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.62 g/mol | CAS Common Chemistry |
| 178.61800000000002 g/mol | RDKit | |
| 178.018542524 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 50.62280000000002 | RDKit |
