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Molecule
2,4-Dichloro-3,5-Dimethylphenol
CAS: 133-53-9 · C8H8Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 133-53-9
- Molecular Formula
- C8H8Cl2O
- Molecular Mass
- 191.06 g/mol
Identifiers
CAS Registry Number
133-53-9
SMILES
Cc1cc(O)c(Cl)c(C)c1Cl
InChI Key
IYOLBFFHPZOQGW-UHFFFAOYSA-N
InChI
InChI=1S/C8H8Cl2O/c1-4-3-6(11)8(10)5(2)7(4)9/h3,11H,1-2H3
Names and Synonyms
- 2,4-Dichloro-3,5-Dimethylphenol Synonym
- Phenol, 2,4-dichloro-3,5-dimethyl- Synonym
- 3,5-Xylenol, 2,4-dichloro- Synonym
- 2,4-Dichloro-3,5-dimethylphenol Synonym
- Decasept Synonym
- 2,4-Dichloro-3,5-xylenol Synonym
- Dichloroxylenol Synonym
- DCMX Synonym
- Dixol Synonym
- Hewsol Synonym
- Prinsyl Synonym
- NSC 9774 Synonym
- Dichlorometaxylenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.06 g/mol | CAS Common Chemistry |
| 191.057 g/mol | RDKit | |
| 191.051 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=C(O)C=C(C(Cl)=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8Cl2O/c1-4-3-6(11)8(10)5(2)7(4)9/h3,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IYOLBFFHPZOQGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-96 °C | CAS Common Chemistry |
| Name | 2,4-Dichloro-3,5-dimethylphenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.3158400000000015 | RDKit |
| 3.3158 | RDKit | |
| Molar Refractivity | 47.60080000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 189.995220236 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 191.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8Cl2O.
