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Molecule
1,2,3,4-Tetrachloronaphthalene
CAS: 20020-02-4 · C10H4Cl4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20020-02-4
- Molecular Formula
- C10H4Cl4
- Molecular Mass
- 265.95 g/mol
Identifiers
CAS Registry Number
20020-02-4
SMILES
Clc1c(Cl)c(Cl)c2ccccc2c1Cl
InChI Key
NAQWICRLNQSPPW-UHFFFAOYSA-N
InChI
InChI=1S/C10H4Cl4/c11-7-5-3-1-2-4-6(5)8(12)10(14)9(7)13/h1-4H
Names and Synonyms
- 1,2,3,4-Tetrachloronaphthalene Systematic Name
- Naphthalene, 1,2,3,4-tetrachloro- Synonym
- 1,2,3,4-Tetrachloronaphthalene Synonym
- TCN Synonym
- PCN 27 Synonym
- NSC 524443 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.95 g/mol | CAS Common Chemistry |
| 265.954 g/mol | RDKit | |
| 265.942 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C(Cl)=C(Cl)C=2C=CC=CC2C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C10H4Cl4/c11-7-5-3-1-2-4-6(5)8(12)10(14)9(7)13/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=NAQWICRLNQSPPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199 °C | CAS Common Chemistry |
| Name | 1,2,3,4-Tetrachloronaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 5.453400000000001 | RDKit |
| 5.4534 | RDKit | |
| Molar Refractivity | 63.988000000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 263.906710848 g/mol | RDKit |
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.
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MW = 265.95 g/mol. Edit any field — others recompute live.
