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2,4,6-Trichloroanisole
CAS: 87-40-1 | C7H5Cl3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87-40-1
Molecular Formula:
C7H5Cl3O
Molecular Mass:
211.48 g/mol
Names and Synonyms:
2,4,6-Trichloroanisole
Benzene, 1,3,5-trichloro-2-methoxy-
Anisole, 2,4,6-trichloro-
1,3,5-Trichloro-2-methoxybenzene
2,4,6-Trichloroanisole
Tyrene
Methyl 2,4,6-trichlorophenyl ether
1-Methoxy-2,4,6-trichlorobenzene
NSC 35142
2-Methoxy-1,3,5-trichlorobenzene
Identifiers:
SMILES:
COc1c(Cl)cc(Cl)cc1Cl
InChI:
InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
Key Properties
Boiling Point
241 °C
CAS Common Chemistry
Melting Point
61.5 °C
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 | 211.48 g/mol | CAS Common Chemistry |
| 211.475 g/mol | RDKit | |
| 209.94059782 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 48.024000000000015 | RDKit |
