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2,4-Dichloro-6-Methylphenol
CAS: 1570-65-6 | C7H6Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1570-65-6
Molecular Formula:
C7H6Cl2O
Molecular Mass:
177.03 g/mol
Names and Synonyms:
2,4-Dichloro-6-Methylphenol
Phenol, 2,4-dichloro-6-methyl-
o-Cresol, 4,6-dichloro-
2,4-Dichloro-6-methylphenol
4,6-Dichloro-2-methylphenol
4,6-Dichloro-o-cresol
2-Methyl-4,6-dichlorophenol
NSC 21469
Identifiers:
SMILES:
Cc1cc(Cl)cc(Cl)c1O
InChI:
InChI=1S/C7H6Cl2O/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3
Key Properties
Boiling Point
131 °C @ Press: 28 Torr
CAS Common Chemistry
Melting Point
53-54 °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 | 177.03 g/mol | CAS Common Chemistry |
| 175.979570172 g/mol | RDKit | |
| Boiling Point | 131 °C @ Press: 28 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=C(Cl)C(O)=C(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Cl2O/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WJQZZLQMLJPKQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53-54 °C | CAS Common Chemistry |
| Name | 2,4-Dichloro-6-methylphenol | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.00742 | RDKit |
| Molar Refractivity | 42.86380000000002 | RDKit |
