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Molecule
Mitotane
CAS: 53-19-0 · C14H10Cl4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 53-19-0
- Molecular Formula
- C14H10Cl4
- Molecular Mass
- 320.05 g/mol
Identifiers
CAS Registry Number
53-19-0
SMILES
Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
InChI Key
JWBOIMRXGHLCPP-UHFFFAOYSA-N
InChI
InChI=1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H
Names and Synonyms
- Mitotane Synonym
- Benzene, 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]- Synonym
- Ethane, 1,1-dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)- Synonym
- 1-Chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene Synonym
- 1-(2-Chlorophenyl)-1-(4-chlorophenyl)-2,2-dichloroethane Synonym
- o,p′-DDD Synonym
- Mitotane Synonym
- o,p′-TDE Synonym
- 1,1-Dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane Synonym
- Chlodithane Synonym
- 1-(o-Chlorophenyl)-1-(p-chlorophenyl)-2,2-dichloroethane Synonym
- 2-(p-Chlorophenyl)-2-(o-chlorophenyl)-1,1-dichloroethane Synonym
- o,p′-Dichlorodiphenyldichloroethane Synonym
- Chloditan Synonym
- 2,4′-Dichlorodiphenyldichloroethane Synonym
- Lysodren Synonym
- Mitotan Synonym
- CB 313 Synonym
- NSC 38721 Synonym
- 2-(2-Chlorophenyl)-2-(4-chlorophenyl)-1,1-dichloroethane Synonym
- Opeprim Synonym
- 1-(2′-Chlorophenyl)-1-(4′-chlorophenyl)-2,2-dichloroethane Synonym
- 1-Chloro-4-[2,2-dichloro-1-(2-chlorophenyl)ethyl]benzene 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 | |
| Canonical SMILES | ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H | CAS Common Chemistry |
| InChI Key | InChIKey=JWBOIMRXGHLCPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76-78 °C | CAS Common Chemistry |
| Name | Mitotane | 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 |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 320.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H10Cl4.
