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Molecule
Octachlorodipropyl Ether
CAS: 127-90-2 · C6H6Cl8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 127-90-2
- Molecular Formula
- C6H6Cl8O
- Molecular Mass
- 377.74 g/mol
Identifiers
CAS Registry Number
127-90-2
SMILES
ClC(COCC(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI Key
LNJXZKBHJZAIKQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H6Cl8O/c7-3(5(9,10)11)1-15-2-4(8)6(12,13)14/h3-4H,1-2H2
Names and Synonyms
- Octachlorodipropyl Ether Synonym
- Propane, 1,1′-oxybis[2,3,3,3-tetrachloro- Synonym
- Ether, bis(2,3,3,3-tetrachloropropyl) Synonym
- 1,1′-Oxybis[2,3,3,3-tetrachloropropane] Synonym
- Bis(2,3,3,3-tetrachloropropyl) ether Synonym
- Monsanto 16226 Synonym
- S 421 Synonym
- Octachlorodipropyl ether Synonym
- Octachloro-di-n-propyl ether Synonym
- 2,3,3,3,2′,3′,3′,3′-Octachlorodipropyl ether Synonym
- SV2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 377.74 g/mol | CAS Common Chemistry |
| 377.73699999999997 g/mol | RDKit | |
| 377.737 g/mol | RDKit | |
| 377.713 g/mol | chempirical lib | |
| Boiling Point | 147 °C | CAS Common Chemistry |
| Canonical SMILES | ClC(COCC(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H6Cl8O/c7-3(5(9,10)11)1-15-2-4(8)6(12,13)14/h3-4H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LNJXZKBHJZAIKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -50 °C | CAS Common Chemistry |
| Name | Octachlorodipropyl ether | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 4.958200000000001 | RDKit |
| 4.9582 | RDKit | |
| Molar Refractivity | 70.68100000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 373.79268625199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 377.74 g/mol. Edit any field — others recompute live.
