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Ddt
CAS: 50-29-3 | C14H9Cl5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50-29-3
Molecular Formula:
C14H9Cl5
Molecular Weight:
354.491 g/mol
Names and Synonyms:
Ddt
Common Name
Gesafid
Synonym
Para-Para DDT
Synonym
Detox
Synonym
2,2-Bis(4-chlorophenyl)-1,1,1-trichloroethane
Synonym
1,1,1-Trichloro-2-2,2-bis(p-chlorophenyl)ethane
Synonym
Dichlorodiphenyltrichloroethane
Synonym
FWJ
Synonym
o,p′-1,1,1-Trichloro-2-2,2-bis(p-chlorophenyl)ethane
Synonym
NSC 8939
Synonym
Dicophaner
Synonym
Guesapon
Synonym
Gesapon
Synonym
Gesarex
Synonym
Detox (pesticide)
Synonym
1,1,1-Trichloro-2,2-di(p-chlorophenyl)ethane
Synonym
Benzochloryl
Synonym
Hildit
Synonym
1,1-Bis(4-chlorophenyl)-2,2,2-trichloroethane
Synonym
Neocidol
Synonym
p,p′-Dichlorodiphenyltrichloromethylmethane
Synonym
2,2,2-Trichloro-1,1-bis(4-chlorophenyl)ethane
Synonym
Tafidex
Synonym
Neocidol (solid)
Synonym
Dibovin
Synonym
Parachlorocidum
Synonym
Chlorphenotoxum
Synonym
Ivoran
Synonym
Bovidermol
Synonym
Bosan supra
Synonym
Dodat
Synonym
Penticidum
Synonym
PEB1
Synonym
Mutoxan
Synonym
Deoval
Synonym
Chlorphenothan
Synonym
Aavero-extra
Synonym
Clofenotane
Synonym
Detoxan
Synonym
1,1-Bis(p-chlorophenyl)-2,2,2-trichloroethane
Synonym
Ethane, 1,1,1-trichloro-2,2-bis(4-chlorophenyl)-
Synonym
ENT-1506
Synonym
Clofenotan
Synonym
Dykol
Synonym
4,4′-DDT
Synonym
Citox
Synonym
Azotox M 33
Synonym
Agritan
Synonym
Zerdane
Synonym
1,1,1-Trichloro-2,2-bis(p-chlorophenyl)ethane
Synonym
Trichlorobis(4′-chlorophenyl)ethane
Synonym
Pentachlorin
Synonym
Neocid
Synonym
Gesarol
Synonym
Estonate
Synonym
p,p′-Dichlorodiphenyltrichloroethane
Synonym
Dicophane
Synonym
4,4′-Dichlorodiphenyltrichloroethane
Synonym
p,p′-DDT
Synonym
DDT
Synonym
Chlorophenothane
Synonym
2,2-Bis(p-chlorophenyl)-1,1,1-trichloroethane
Synonym
α,α-Bis(p-chlorophenyl)-β,β,β-trichlorethane
Synonym
Arkotine
Synonym
1,1′-(2,2,2-Trichloroethylidene)bis[4-chlorobenzene]
Synonym
Ethane, 1,1,1-trichloro-2,2-bis(p-chlorophenyl)-
Synonym
Benzene, 1,1′-(2,2,2-trichloroethylidene)bis[4-chloro-
Synonym
Identifiers:
SMILES:
Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
InChI:
InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 354.491 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 351.914688688 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 19 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 6.495500000000002 | RDKit |
| molecular_mass | 354.49 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/DDT None | Legacy Database |
| cas-boiling-point | 260 °C None | Legacy Database |
| cas-canonical-smile | ClC1=CC=C(C=C1)C(C2=CC=C(Cl)C=C2)C(Cl)(Cl)Cl None | Legacy Database |
| cas-density | 0.98-0.99 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H None | Legacy Database |
| cas-inchi-key | InChIKey=YVGGHNCTFXOJCH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 108.5 °C None | Legacy Database |
| cas-name | DDT None | Legacy Database |
| wikipedia-name | DDT None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 85.03700000000002 | RDKit |