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Molecule
2-Chloronaphthalene
CAS: 91-58-7 · C10H7Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 91-58-7
- Molecular Formula
- C10H7Cl
- Molecular Mass
- 162.62 g/mol
Identifiers
CAS Registry Number
91-58-7
SMILES
Clc1ccc2ccccc2c1
InChI Key
CGYGETOMCSJHJU-UHFFFAOYSA-N
InChI
InChI=1S/C10H7Cl/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
Names and Synonyms
- 2-Chloronaphthalene Synonym
- Naphthalene, 2-chloro- Synonym
- 2-Chloronaphthalene Synonym
- β-Chloronaphthalene Synonym
- PCN 2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.62 g/mol | CAS Common Chemistry |
| 162.61899999999997 g/mol | RDKit | |
| 162.619 g/mol | RDKit | |
| 162.616 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Chloronaphthalene | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7Cl/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=CGYGETOMCSJHJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59.5 °C | CAS Common Chemistry |
| Name | 2-Chloronaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.4932000000000016 | RDKit |
| 3.4932 | RDKit | |
| Molar Refractivity | 48.95800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 162.023627904 g/mol | RDKit |
| Boiling Point | 119.7 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 162.62 g/mol. Edit any field — others recompute live.
