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2,3,4-Trichloroanisole
CAS: 54135-80-7 | C7H5Cl3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54135-80-7
Molecular Formula:
C7H5Cl3O
Molecular Mass:
211.48 g/mol
Names and Synonyms:
2,3,4-Trichloroanisole
Benzene, 1,2,3-trichloro-4-methoxy-
1,2,3-Trichloro-4-methoxybenzene
2,3,4-Trichloroanisole
1-Methoxy-2,3,4-trichlorobenzene
2,3,4-Trichloroanisol
Identifiers:
SMILES:
COc1ccc(Cl)c(Cl)c1Cl
InChI:
InChI=1S/C7H5Cl3O/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3H,1H3
Key Properties
Melting Point
69-70 °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 | |
| Canonical SMILES | ClC1=CC=C(OC)C(Cl)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl3O/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FRQUNVLMWIYOLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69-70 °C | CAS Common Chemistry |
| Name | 2,3,4-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 |
