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Methoxychlor
CAS: 72-43-5 | C16H15Cl3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72-43-5
Molecular Formula:
C16H15Cl3O2
Molecular Mass:
345.65 g/mol
Names and Synonyms:
Methoxychlor
Benzene, 1,1′-(2,2,2-trichloroethylidene)bis[4-methoxy-
Ethane, 1,1,1-trichloro-2,2-bis(p-methoxyphenyl)-
1,1′-(2,2,2-Trichloroethylidene)bis[4-methoxybenzene]
2,2-Bis(p-methoxyphenyl)-1,1,1-trichloroethane
2,2-Di-p-anisyl-1,1,1-trichloroethane
Dimethoxy-DDT
Di(p-methoxyphenyl)(trichloromethyl)methane
DMDT
Marlate
Methoxychlor
Methoxy-DDT
1,1,1-Trichloro-2,2-bis(p-methoxyphenyl)ethane
1,1,1-Trichloro-2,2-di(4-methoxyphenyl)ethane
p,p′-Dimethoxydiphenyltrichloroethane
p,p′-Methoxychlor
Metox
p,p′-DMDT
1,1-Bis(p-methoxyphenyl)-2,2,2-trichloroethane
4,4′-(2,2,2-Trichloroethylidene)dianisole
1,1,1-Trichloro-2,2-bis(4-methoxyphenyl)ethane
2,2,2-Trichloro-1,1-bis(4-methoxyphenyl)ethane
Mezox K
Mesox K
Methoxcide
Metox plynny
2,2-Bis(4-methoxyphenyl)-1,1,1-trichloroethane
NSC 8945
Identifiers:
SMILES:
COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1
InChI:
InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3
Key Properties
Boiling Point
346 °C
CAS Common Chemistry
Melting Point
87 °C
CAS Common Chemistry
Density
1.41 g/cm³
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 | 345.65 g/mol | CAS Common Chemistry |
| 345.653 g/mol | RDKit | |
| 344.01376276 g/mol | RDKit | |
| Density | 1.41 g/cm³ | CAS Common Chemistry |
| 1.41 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methoxychlor | CAS Common Chemistry |
| Boiling Point | 346 °C | CAS Common Chemistry |
| Canonical SMILES | ClC(Cl)(Cl)C(C1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IAKOZHOLGAGEJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87 °C | CAS Common Chemistry |
| Name | Methoxychlor | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 5.205900000000003 | RDKit |
| Molar Refractivity | 88.12100000000004 | RDKit |
