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Octachlorodipropyl Ether
CAS: 127-90-2 | C6H6Cl8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
127-90-2
Molecular Formula:
C6H6Cl8O
Molecular Mass:
377.74 g/mol
Names and Synonyms:
Octachlorodipropyl Ether
Propane, 1,1′-oxybis[2,3,3,3-tetrachloro-
Ether, bis(2,3,3,3-tetrachloropropyl)
1,1′-Oxybis[2,3,3,3-tetrachloropropane]
Bis(2,3,3,3-tetrachloropropyl) ether
Monsanto 16226
S 421
Octachlorodipropyl ether
Octachloro-di-n-propyl ether
2,3,3,3,2′,3′,3′,3′-Octachlorodipropyl ether
SV2
Identifiers:
SMILES:
ClC(COCC(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI:
InChI=1S/C6H6Cl8O/c7-3(5(9,10)11)1-15-2-4(8)6(12,13)14/h3-4H,1-2H2
Key Properties
Boiling Point
147 °C
CAS Common Chemistry
Melting Point
-50 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 377.74 g/mol | CAS Common Chemistry |
| 377.73699999999997 g/mol | RDKit | |
| 373.79268625199995 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 70.68100000000003 | RDKit |
