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Molecule
Mirex
CAS: 2385-85-5 · C10Cl12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2385-85-5
- Molecular Formula
- C10Cl12
- Molecular Mass
- 545.55 g/mol
Identifiers
CAS Registry Number
2385-85-5
SMILES
ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl
InChI Key
GVYLCNUFSHDAAW-UHFFFAOYSA-N
InChI
InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18
Names and Synonyms
- Mirex Common Name
- 1,3,4-Metheno-1H-cyclobuta[cd]pentalene, 1,1a,2,2,3,3a,4,5,5,5a,5b,6-dodecachlorooctahydro- Synonym
- 1,3,4-Metheno-1H-cyclobuta[cd]pentalene, dodecachlorooctahydro- Synonym
- 1,1a,2,2,3,3a,4,5,5,5a,5b,6-Dodecachlorooctahydro-1,3,4-metheno-1H-cyclobuta[cd]pentalene Synonym
- GC 1283 Synonym
- ENT 25719 Synonym
- Mirex Synonym
- Perchloropentacyclo[5.2.1.02,6.03,9.05,8]decane Synonym
- 1,3-Cyclopentadiene, 1,2,3,4,5,5-hexachloro-, dimer Synonym
- Dechlorane Synonym
- Hexachlorocyclopentadiene dimer Synonym
- Perchloropentacyclodecane Synonym
- Perchlorodihomocubane Synonym
- Dodecachlorooctahydro-1,3,4-metheno-2H-cyclobuta[cd]pentalene Synonym
- Dechlorane 4070 Synonym
- Paramex Synonym
- Dodecachlor Synonym
- Dodecaclor Synonym
- Perchloropentacyclo[5.3.0.02,6.03,9.04,8]decane Synonym
- NSC 124102 Synonym
- NSC 26107 Synonym
- NSC 37656 Synonym
- Perchlorodecone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 545.55 g/mol | CAS Common Chemistry |
| 545.5460000000003 g/mol | RDKit | |
| 545.546 g/mol | RDKit | |
| 545.51 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Mirex | CAS Common Chemistry |
| Canonical SMILES | ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl | CAS Common Chemistry |
| InChI | InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18 | CAS Common Chemistry |
| InChI Key | InChIKey=GVYLCNUFSHDAAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 485 °C | CAS Common Chemistry |
| Name | Mirex | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.222999999999999 | RDKit |
| 6.223 | RDKit | |
| Molar Refractivity | 97.54599999999998 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 539.62623216 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 545.55 g/mol. Edit any field — others recompute live.
