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Molecule
Dichlorodiphenyldichloroethylene
CAS: 72-55-9 · C14H8Cl4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 72-55-9
- Molecular Formula
- C14H8Cl4
- Molecular Mass
- 318.03 g/mol
Identifiers
CAS Registry Number
72-55-9
SMILES
ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChI Key
UCNVFOCBFJOQAL-UHFFFAOYSA-N
InChI
InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H
Names and Synonyms
- Dichlorodiphenyldichloroethylene Common Name
- Benzene, 1,1′-(2,2-dichloroethenylidene)bis[4-chloro- Synonym
- Ethylene, 1,1-dichloro-2,2-bis(p-chlorophenyl)- Synonym
- Benzene, 1,1′-(dichloroethenylidene)bis[4-chloro- Synonym
- 1,1′-(2,2-Dichloroethenylidene)bis[4-chlorobenzene] Synonym
- 1,1-Dichloro-2,2-bis(p-chlorophenyl)ethylene Synonym
- DDE Synonym
- p,p′-DDE Synonym
- p,p′-Dichlorodiphenyldichloroethylene Synonym
- 1,1-Dichloro-2,2-di(p-chlorophenyl)ethylene Synonym
- 4,4′-DDE Synonym
- 2,2-Bis(4-chlorophenyl)-1,1-dichloroethylene Synonym
- 1,1-Bis(p-chlorophenyl)-2,2-dichloroethylene Synonym
- 2,2-Dichloro-1,1-bis(4-chlorophenyl)ethylene Synonym
- 4,4′-Dichlorodiphenyldichloroethylene Synonym
- 1,1-Bis(4-chlorophenyl)-2,2-dichloroethene Synonym
- NSC 1153 Synonym
- 2,2-Di(p-chlorophenyl)-1,1-dichloroethylene Synonym
- 1,1′-Dichloro-2,2-bis(4-chlorophenyl)ethane Synonym
- 2,2-Bis(4-chlorophenyl)-1,1-dichloroethene Synonym
- 1-Chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.03 g/mol | CAS Common Chemistry |
| 318.0300000000001 g/mol | RDKit | |
| 318.018 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dichlorodiphenyldichloroethylene | CAS Common Chemistry |
| Boiling Point | 336 °C | CAS Common Chemistry |
| Canonical SMILES | ClC(Cl)=C(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=UCNVFOCBFJOQAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89 °C | CAS Common Chemistry |
| Name | p,p′-DDE | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.187900000000003 | RDKit |
| 6.1879 | RDKit | |
| Molar Refractivity | 80.63200000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 315.938010976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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.
External Resources
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MW = 318.03 g/mol. Edit any field — others recompute live.
