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Molecule
Octachloronaphthalene
CAS: 2234-13-1 · C10Cl8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2234-13-1
- Molecular Formula
- C10Cl8
- Molecular Mass
- 403.73 g/mol
Identifiers
CAS Registry Number
2234-13-1
SMILES
Clc1c(Cl)c(Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c1Cl
InChI Key
RTNLUFLDZOAXIC-UHFFFAOYSA-N
InChI
InChI=1S/C10Cl8/c11-3-1-2(5(13)9(17)7(3)15)6(14)10(18)8(16)4(1)12
Names and Synonyms
- Octachloronaphthalene Common Name
- Naphthalene, 1,2,3,4,5,6,7,8-octachloro- Synonym
- Naphthalene, octachloro- Synonym
- 1,2,3,4,5,6,7,8-Octachloronaphthalene Synonym
- Perna Synonym
- Halowax 1051 Synonym
- Perchloronaphthalene Synonym
- Octachloronaphthalene Synonym
- PCN 75 Synonym
- NSC 243655 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 403.73 g/mol | CAS Common Chemistry |
| 403.73400000000004 g/mol | RDKit | |
| 403.734 g/mol | RDKit | |
| 403.71 g/mol | chempirical lib | |
| Density | 2.00 g/cm³ | CAS Common Chemistry |
| 2.00 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | ClC=1C(Cl)=C(Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C10Cl8/c11-3-1-2(5(13)9(17)7(3)15)6(14)10(18)8(16)4(1)12 | CAS Common Chemistry |
| InChI Key | InChIKey=RTNLUFLDZOAXIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185-197 °C | CAS Common Chemistry |
| Name | Octachloronaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 8.067 | RDKit |
| Molar Refractivity | 84.028 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 399.75082144 g/mol | RDKit |
| Boiling Point | 246 °C @ 0.50 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 = 403.73 g/mol; density = 2.000 g/mL. Edit any field — others recompute live.
