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2,4-Dichloro-3,5-Dimethylphenol
CAS: 133-53-9 | C8H8Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
133-53-9
Molecular Formula:
C8H8Cl2O
Molecular Mass:
191.06 g/mol
Names and Synonyms:
2,4-Dichloro-3,5-Dimethylphenol
Phenol, 2,4-dichloro-3,5-dimethyl-
3,5-Xylenol, 2,4-dichloro-
2,4-Dichloro-3,5-dimethylphenol
Decasept
2,4-Dichloro-3,5-xylenol
Dichloroxylenol
DCMX
Dixol
Hewsol
Prinsyl
NSC 9774
Dichlorometaxylenol
Identifiers:
SMILES:
Cc1cc(O)c(Cl)c(C)c1Cl
InChI:
InChI=1S/C8H8Cl2O/c1-4-3-6(11)8(10)5(2)7(4)9/h3,11H,1-2H3
Key Properties
Melting Point
95-96 °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 | 191.06 g/mol | CAS Common Chemistry |
| 191.057 g/mol | RDKit | |
| 189.995220236 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 47.60080000000002 | RDKit |
