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Molecule
2,3,4-Trichloroanisole
CAS: 54135-80-7 · C7H5Cl3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54135-80-7
- Molecular Formula
- C7H5Cl3O
- Molecular Mass
- 211.48 g/mol
Identifiers
CAS Registry Number
54135-80-7
SMILES
COc1ccc(Cl)c(Cl)c1Cl
InChI Key
FRQUNVLMWIYOLV-UHFFFAOYSA-N
InChI
InChI=1S/C7H5Cl3O/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3H,1H3
Names and Synonyms
- 2,3,4-Trichloroanisole Systematic Name
- Benzene, 1,2,3-trichloro-4-methoxy- Synonym
- 1,2,3-Trichloro-4-methoxybenzene Synonym
- 2,3,4-Trichloroanisole Synonym
- 1-Methoxy-2,3,4-trichlorobenzene Synonym
- 2,3,4-Trichloroanisol 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 | |
| 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 |
| 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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3
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
