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2-Naphthalenethiol
CAS: 91-60-1 | C10H8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91-60-1
Molecular Formula:
C10H8S
Molecular Mass:
160.24 g/mol
Names and Synonyms:
2-Naphthalenethiol
2-Naphthalenethiol
RPA 2
2-Mercaptonaphthalene
β-Naphthyl mercaptan
2-Naphthyl mercaptan
β-Thionaphthol
β-Mercaptonaphthalene
β-Naphthalenethiol
2-Thionaphthol
Vulcamel TBN
Renacit 1
NSC 4749
Identifiers:
SMILES:
Sc1ccc2ccccc2c1
InChI:
InChI=1S/C10H8S/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H
Key Properties
Boiling Point
288 °C
CAS Common Chemistry
Melting Point
81 °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 | 160.24 g/mol | CAS Common Chemistry |
| 160.24099999999999 g/mol | RDKit | |
| 160.034671256 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Naphthalenethiol | CAS Common Chemistry |
| Boiling Point | 288 °C | CAS Common Chemistry |
| Canonical SMILES | SC=1C=CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8S/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H | CAS Common Chemistry |
| InChI Key | InChIKey=RFCQDOVPMUSZMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81 °C | CAS Common Chemistry |
| Name | 2-Naphthalenethiol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.1285000000000007 | RDKit |
| Molar Refractivity | 51.20000000000002 | RDKit |
