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Molecule
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
Identifiers
CAS Registry Number
72-43-5
SMILES
COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1
InChI Key
IAKOZHOLGAGEJT-UHFFFAOYSA-N
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
Names and Synonyms
- Methoxychlor Common Name
- Benzene, 1,1′-(2,2,2-trichloroethylidene)bis[4-methoxy- Synonym
- Ethane, 1,1,1-trichloro-2,2-bis(p-methoxyphenyl)- Synonym
- 1,1′-(2,2,2-Trichloroethylidene)bis[4-methoxybenzene] Synonym
- 2,2-Bis(p-methoxyphenyl)-1,1,1-trichloroethane Synonym
- 2,2-Di-p-anisyl-1,1,1-trichloroethane Synonym
- Dimethoxy-DDT Synonym
- Di(p-methoxyphenyl)(trichloromethyl)methane Synonym
- DMDT Synonym
- Marlate Synonym
- Methoxychlor Synonym
- Methoxy-DDT Synonym
- 1,1,1-Trichloro-2,2-bis(p-methoxyphenyl)ethane Synonym
- 1,1,1-Trichloro-2,2-di(4-methoxyphenyl)ethane Synonym
- p,p′-Dimethoxydiphenyltrichloroethane Synonym
- p,p′-Methoxychlor Synonym
- Metox Synonym
- p,p′-DMDT Synonym
- 1,1-Bis(p-methoxyphenyl)-2,2,2-trichloroethane Synonym
- 4,4′-(2,2,2-Trichloroethylidene)dianisole Synonym
- 1,1,1-Trichloro-2,2-bis(4-methoxyphenyl)ethane Synonym
- 2,2,2-Trichloro-1,1-bis(4-methoxyphenyl)ethane Synonym
- Mezox K Synonym
- Mesox K Synonym
- Methoxcide Synonym
- Metox plynny Synonym
- 2,2-Bis(4-methoxyphenyl)-1,1,1-trichloroethane Synonym
- NSC 8945 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 345.65 g/mol | CAS Common Chemistry |
| 345.653 g/mol | RDKit | |
| 345.644 g/mol | chempirical lib | |
| Density | 1.41 g/cm³ | CAS Common Chemistry |
| 1.41 g/cm3 @ 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 |
| 5.2059 | RDKit | |
| 4.97 | chempirical lib | |
| Molar Refractivity | 88.12100000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 344.01376276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 345.65 g/mol; density = 1.410 g/mL. Edit any field — others recompute live.
