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Molecule
Dichlorodiphenyldichloroethane
CAS: 72-54-8 · C14H10Cl4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 72-54-8
- Molecular Formula
- C14H10Cl4
- Molecular Mass
- 320.05 g/mol
Identifiers
CAS Registry Number
72-54-8
SMILES
Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1
InChI Key
AHJKRLASYNVKDZ-UHFFFAOYSA-N
InChI
InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H
Names and Synonyms
- Dichlorodiphenyldichloroethane Synonym
- Benzene, 1,1′-(2,2-dichloroethylidene)bis[4-chloro- Synonym
- Ethane, 1,1-dichloro-2,2-bis(p-chlorophenyl)- Synonym
- 1,1′-(2,2-Dichloroethylidene)bis[4-chlorobenzene] Synonym
- ME 1700 Synonym
- 1,1-Bis(p-chlorophenyl)-2,2-dichloroethane Synonym
- 1,1-Bis(4-chlorophenyl)-2,2-dichloroethane Synonym
- DDD Synonym
- 1,1-Dichloro-2,2-bis(p-chlorophenyl)ethane Synonym
- Dichlorodiphenyldichloroethane Synonym
- p,p′-Dichlorodiphenyldichloroethane Synonym
- Dilene Synonym
- Rhothane Synonym
- TDE Synonym
- 2,2-Bis(p-chlorophenyl)-1,1-dichloroethane Synonym
- p,p′-TDE Synonym
- 1,1-Dichloro-2,2-bis(4-chlorophenyl)ethane Synonym
- p,p′-DDD Synonym
- p,p′-Dichlorodiphenylethylene dichloride Synonym
- 4,4′-DDD Synonym
- 2,2-Bis(4-chlorophenyl)-1,1-dichloroethane Synonym
- 4,4′-TDE Synonym
- 4,4′-Dichlorodiphenyldichloroethane Synonym
- NSC 8941 Synonym
- 2,2-Di(p-chlorophenyl)-1,1-dichloroethane Synonym
- 4,4′-1,1-Dichloro-2,2-bis(p-chlorophenyl)ethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.05 g/mol | CAS Common Chemistry |
| 320.04600000000005 g/mol | RDKit | |
| 320.046 g/mol | RDKit | |
| 320.034 g/mol | chempirical lib | |
| Density | 1.39 g/cm³ | CAS Common Chemistry |
| 1.385 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dichlorodiphenyldichloroethane | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C=C1)C(C2=CC=C(Cl)C=C2)C(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H | CAS Common Chemistry |
| InChI Key | InChIKey=AHJKRLASYNVKDZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109-110 °C | CAS Common Chemistry |
| Name | p,p′-DDD | CAS Common Chemistry |
| Dichlorodiphenyldichloroethane | CAS Common Chemistry | |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.929000000000002 | RDKit |
| 5.929 | RDKit | |
| 5.34 | chempirical lib | |
| Molar Refractivity | 80.24100000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 317.95366104 g/mol | RDKit |
| Boiling Point | 193 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 320.05 g/mol; density = 1.390 g/mL. Edit any field — others recompute live.
