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Molecule
2,4,6-Trichloroanisole
CAS: 87-40-1 · C7H5Cl3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87-40-1
- Molecular Formula
- C7H5Cl3O
- Molecular Mass
- 211.48 g/mol
Identifiers
CAS Registry Number
87-40-1
SMILES
COc1c(Cl)cc(Cl)cc1Cl
InChI Key
WCVOGSZTONGSQY-UHFFFAOYSA-N
InChI
InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
Names and Synonyms
- 2,4,6-Trichloroanisole Systematic Name
- Benzene, 1,3,5-trichloro-2-methoxy- Synonym
- Anisole, 2,4,6-trichloro- Synonym
- 1,3,5-Trichloro-2-methoxybenzene Synonym
- 2,4,6-Trichloroanisole Synonym
- Tyrene Synonym
- Methyl 2,4,6-trichlorophenyl ether Synonym
- 1-Methoxy-2,4,6-trichlorobenzene Synonym
- NSC 35142 Synonym
- 2-Methoxy-1,3,5-trichlorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.48 g/mol | CAS Common Chemistry |
| 211.475 g/mol | RDKit | |
| 211.466 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4,6-Trichloroanisole | CAS Common Chemistry |
| Boiling Point | 241 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=C(Cl)C(OC)=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WCVOGSZTONGSQY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61.5 °C | CAS Common Chemistry |
| Name | 2,4,6-Trichloroanisole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.655400000000001 | RDKit |
| 3.6554 | RDKit | |
| Molar Refractivity | 48.024000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 209.94059782 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 211.48 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5Cl3O.
